research communications
Formation of Ba3Nb0.75Mn2.25O9-6H during thermochemical reduction of Ba4NbMn3O12-12R
aStanford Synchrotron Radiation Lightsource, SLAC National Accelerator, Laboratory, Menlo Park, CA 94025, USA, bNational Renewable Energy Laboratory, Golden, CO 80401, USA, and cSandia National Laboratories, Albuquerque, NM 87185, USA
*Correspondence e-mail: nstrange@slac.stanford.edu
The resurgence of interest in hydrogen-related technologies has stimulated new studies aimed at advancing lesser-developed water-splitting processes, such as solar thermochemical hydrogen production (STCH). Progress in STCH has been largely hindered by a lack of new materials able to efficiently split water at a rate comparable to ceria under identical experimental conditions. BaCe0.25Mn0.75O3 (BCM) recently demonstrated enhanced hydrogen production over ceria and has the potential to further our understanding of two-step thermochemical cycles. A significant feature of the 12R hexagonal perovskite structure of BCM is the tendency to, in part, form a 6H polytype at high temperatures and reducing environments (i.e., during the first step of the thermochemical cycle), which may serve to mitigate degradation of the complex oxide. An analogous compound, namely BaNb0.25Mn0.75O3 (BNM) with a 12R structure was synthesized and displays nearly complete conversion to the 6H structure under identical reaction conditions as BCM. The structure of the BNM-6H polytype was determined from of synchrotron powder X-ray diffraction data and is presented within the context of the previously established BCM-6H structure.
1. Chemical context
Hydrogen production has received considerable attention because of the recent technological advances and initiatives directed towards increasing the yield and reducing the cost of hydrogen production over the next decade. Although electrolysis-based methods of hydrogen production present near-term opportunities for widespread commercialization, incipient methods such as solar thermochemical hydrogen production (STCH) offer higher theoretical efficiencies with the possibility of integration with solar or waste-heat renewable energy sources. Ceria is currently the benchmark material for a direct `two-step' thermochemical cycle. More recently, BaCe0.25Mn0.75O3 (BCM) has demonstrated water-splitting properties commensurate with ceria at lower reaction temperatures (Barcellos et al., 2018). Known BCM structural phases (BCM-12R, -10H, and -6H polytypes) are related by variations in the [MnO6] oligomer size (Fuentes et al., 2004; Macías et al., 2013; Strange et al., 2022). Previous work revealed the presence of a BCM-12R to -6H ([MnO6] trimer to dimer) polytypic structural transformation during thermochemical reduction at 1350°C, potentially inhibiting decomposition into simpler refractory oxides at or near water-splitting conditions (Strange et al., 2022). Compositional analogues to BCM, such as BaNb0.25Mn0.75O3 (BNM) are currently under investigation to determine their water-splitting efficacy and structural behaviors over ranges of environmental conditions. The BNM-12R structure was first reported by Nguyen et al. (2019), where the magnetic behavior of the Mn ions was the primary focus. In the present communication, an alternative pathway was utilized to synthesize the BNM-12R compound with a 92.2 wt% purity as determined by of synchrotron powder X-ray diffraction (see Fig. 1a). The high-purity BNM-12R material was subsequently exposed to low oxygen conditions at 1350°C, where the powder exhibited nearly complete conversion to the previously unreported 6H-polytype of BNM (Fig. 1b), in contrast with BCM-6H, which displayed only partial conversion under identical experimental conditions.
2. Structural commentary
The BNM-12R structure (Fig. 2a) belongs to a family of hexagonal perovskites (Tilley, 2016) with alternating layers of face-sharing [MnO6] trimers separated by ordered corner-sharing [NbO6] units and is associated with the Ba2NiTeO6 structure type (Köhl et al., 1972). BaO3 layers are formed with a cubic–cubic–hexagonal–hexagonal, (cchh)3, stacking. In contrast to the fully stoichiometric BCM-12R structure reported by Fuentes et al. (2004), the analogous fully stoichiometric BNM-12R structure (with a 3:1 ratio of Mn:Nb) requires an average charge of at least +3.667 distributed across the two Mn sites since Nb remains entirely in +5 during redox cycles. An average Mn of 3.667+ in BNM-12R requires an Mn4+:Mn3+ cation ratio of 2:1 on the B site. This finding suggests that the BNM-12R structure exists with at minimum 33% of the Mn cations initially in the 3+ Minor structural impurities consisted primarily of cubic BaNb0.5Mn0.5O3 and (Ba3MnNb2O9)0.333 compounds, which contain Mn exclusively in the +3 and +2 oxidation states, respectively. Residual diffraction peaks were indexed to a 10H analogue of BNM (a = 5.725, c = 23.537 Å), but the observed weight fraction of the species was too low to reliably refine additional parameters of the The three Mn—O bond lengths in BNM-12R are 1.876 (3) Å (6×), 1.935 (3) Å (3×), and 1.968 (3) Å (3×), where the smallest distance corresponds to internal Mn1—O1 bonds within the trimeric unit. For comparison, Mn—O bond length in BaMnO3-2H (Cussen & Battle, 2000), which exhibits Mn4+ cations within exclusively face-sharing [MnO6] octahedra, is 1.904 Å. The Mn—O distances in BNM-12R are also systematically larger than the analogous bond lengths in BCM-12R (1.855, 1.928, and 1.955 Å), which entirely displays Mn4+ cations, thereby supporting inherent partial reduction in the as-synthesized BNM-12R compound.
The BNM-6H structure (Fig. 2b) is also a hexagonal perovskite, exhibiting [MnO6] dimers, in contrast to the trimers found in BNM-12R, and is of the BaFeO3-δ structure type (Grey et al., 1998). The dimers in BNM-6H are separated by [NbO6] corner-sharing octahedra. BaO3 units are found with (cch)2 stacking. In order to conserve the 3:1 Mn:Nb stoichiometry, partial substitution of Mn onto the Nb sites is necessary. Since the fully stoichiometric BNM-12R structure contains at least 33% Mn3+ cations, the formation of BNM-6H must be accompanied in part by the additional oxygen vacancies and further reduction from Mn4+ → Mn3+. The relative concentrations of structural impurities initially observed in the BNM-12R material were decreased during thermochemical reduction, accounting for only ∼2.4 wt% of the `reduced' material. It is noteworthy that the BNM-10H polytype was no longer detectable following thermochemical reduction. The Mn—O bond lengths within BNM-6H are 1.930 (3) Å (3×), 1.960 (3) Å (3×), and 2.051 (3) Å (3×) and are elongated relative to the BNR-12R [MnO6] octahedra, establishing further reduction of Mn4+ to Mn3+. The largest of these values is associated with the (Nb,Mn)—O distance and is dually impacted by Mn and Nb shared occupation and corner sharing [(Nb,Mn)O6] octahedra. The (Nb,Mn)—O bond length in BNM-6H [2.051 (3) Å] increases only slightly by ∼2.5% relative to the Nb—O distance without occupational disorder [2.001 (3) Å] within BNM-12R during the 12R- to 6H-polytype transformation.
The BNM-12R structure has been investigated for competing ferromagnetic and antiferromagnetic interactions between neighboring trimers of [MnO6] octahedra (Nguyen et al., 2019). The BNM-6H structure discussed herein has substantial substitution of Mn onto Nb sites, potentially leading to a distribution of Mn dimers, pentamers, and decreasing occurrence of higher n chains of 3n + 2 [MnO6] octahedra. The influences of these different length chains of [MnO6] octahedra on the magnetic properties are a subject of potential interest for these materials.
3. Database survey
A query was made to the Inorganic Crystal Structural Database (ICSD, version 4.8.0; Zagorac et al., 2019) to search for related crystal structures within 1% of the reported BNM-6H lattice parameters. Limiting the results to structures with P63/mmc space-group symmetry, a series of BaMO3 (M = transition metal) compounds were identified. For many of these structures, the B-sites of the ABO3 compounds are shared between two metals, often with a 2:1 ratio, which satisfies full occupation of atomic sites for A and B site cations (i.e., site mixing is not necessary to achieve the compound stoichiometry). The cation with a larger ionic radius is typically the less abundant species in the 2:1 ratio. The reported BNM-6H structure is one of few structures within this series to display a 3:1 mixing ratio on the B-site and is the only structure where mixing is achieved exclusively by the smaller cation (e.g., Mn) substituting onto the larger cation (e.g., Nb) B-site position. In the related BaFe0.25Ti0.75O3 structure, mixing of B-site cations is present on both the 2a and 4f Wyckoff sites. Furthermore, BNM-6H is the only reported structure to display a combination of cations with oxidation states of 5+ (Nb) and 4+/3+ (Mn). The metal–oxygen bond lengths and angles among these BaMO3 structures are nominally equivalent (with exception to non-stoichiometric states). The shorter cation bonds with oxygen are slightly less than 2 Å, whereas the longer cation bonds with oxygen are slightly greater than 2 Å. The O—Ba—O and O—M—O bond angles reside near their respective ideal values.
4. Synthesis and crystallization
Materials
Barium nitrate [Ba(NO3)2, Alfa Aesar ACS, 99+%], niobium(V) oxide (Nb2O5, Alfa Aesar, 99.9%), manganese(II) nitrate tetrahydrate [Mn(NO3)2·4H2O, Alfa Aesar, 98%] and anhydrous citric acid (Fisher Scientific, certified ACS) were purchased from their respective vendors and used as received.
Synthesis of BaNb0.25Mn0.75O3-12R
For the synthesis of BaNb0.25Mn0.75O3-12R (5 g scale reaction), barium nitrate (5.2319 g), niobium (V) oxide (0.6651 g), manganese (II) nitrate tetrahydrate (3.7686 g), and anhydrous citric acid (6.3101 g) at a molar ratio of 1:0.25:0.75:1.5 were suspended in ∼25 ml of deionized water. Most of the water was evaporated on a hot plate while stirring until a viscous liquid was obtained. This was dried at 110°C in air overnight, ground into a powder, then self-combusted on a hot plate. The resulting powder was ground, calcined at 800°C (5°C min−1) in air for 12 h, then sintered at 1300°C (10°C min−1) for another 12 h with intermediate grinding. The temperature was determined from the previously reported solid-state synthesis method (Nguyen et al., 2019).
Thermogravimetric Analysis
The thermogravimetric analysis experiment was performed using a Netzsch STA 449 F1 Jupiter thermal analyzer under gas flow rates of 100 ml min−1. Baseline correction was performed on an empty crucible with no sample. Argon gas (Matheson, UHP grade) and air (Matheson, ultra-zero grade) were used as received. Before reduction, the as-synthesized Ba4NbMn3O12-12R powder was initially redox-cycled three times. For this, the sample was heated to 1350°C (10°C min−1) under Ar, held isothermally for 30 minutes, cooled to 400°C (25°C min−1), then held isothermally for 30 minutes (see Fig. 3). With the gas changed to a mixture of air (80%) and Ar (20%), the sample was heated to 1100°C (10°C min−1), held isothermally for 30 minutes, then cooled to 200°C (25°C min−1). For repeated cycles, the sample was re-weighed between runs.
The redox-cycled Ba4NbMn3O12-12R was reduced with an oxidation step included in the TGA experiment prior to the reduction to determine the mass reference point at which the sample was fully oxidized. For this, the sample was heated under air to 1100°C (20°C min−1), held isothermally for 30 minutes, cooled to 200°C (20°C min−1), then held isothermally for 30 minutes. For the reduction, the sample was heated under Ar to 1350°C (20°C min−1), held isothermally for 2 h, cooled to 50°C (50°C min−1), then held isothermally for 30 minutes. The atmosphere was then changed to air to ensure no mass gain, indicating oxidation, was observed. The thermogram shown is baseline-corrected with the initial oxidation step (for mass reference point) omitted.
5. Refinement
Synchrotron powder X-ray diffraction (SPXRD) measurements were performed at the Stanford Synchrotron Radiation Lightsource (SSRL) beam line 2-1 on two BNM materials. The as-synthesized BNM powder, referred to as `pristine BNM', targeted a pure BNM-12R phase. The second sample, referred to as `reduced BNM', was produced by thermochemically reducing the pristine BNM powder as detailed in the thermogravimetric analysis sub-section above. The two BNM samples were prepared in 0.5 mm (0.01 mm wall thickness) glass capillaries. XRD data was acquired using a Pilatus 100K hybrid .
detector with portrait orientation. Two-dimensional detector images were normalized to incident beam intensity, stitched, and integrated into one-dimensional diffraction data using a Python script developed at SSRL, specifically for beam line 2-1. Crystal data, data collection and structure details are summarized in Table 1Structural refinements were performed using the TOPAS-Academic, version 7 (Coelho, 2018). Refinements were performed on the two sets of SPXRD data, with structural parameters associated with their primary structural phases detailed in Table 1. Thermal displacement parameters and fractional positions were constrained to be equal for atoms occupying the same crystallographic sites. The reduced BNM (i.e., BNM-6H) was initially performed by constraining the Mn and Nb occupation of the (0,0,0) site to 1, while allowing the individual occupations to vary. The did not significantly change the composition and subsequent refinements assumed the final 0.75:0.25 Nb:Mn occupations. No restraints were necessary in either structural The complete weight fractions of primary and secondary structural phases (generated from the Rietveld refinements) are presented for both pristine BNM and reduced BNM in Table 2. The associated impurity phases are a cubic perovskite-type BaNb0.5Mn0.5O3 (Filipev & Fesenko, 1961), double perovskite (Ba3MnNb2O9)0.333 (Xin et al., 2018) and a BNM-10H variant within the family of hexagonal perovskite (Macías et al., 2013).
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Supporting information
https://doi.org/10.1107/S2056989023003213/wm5677sup1.cif
contains datablocks global, 6H-barium_niobium_manganese_oxide, barium_niobiumV_manganeseIII_oxide, barium_niobiumV_manganeseII_oxide, 12R-barium_niobium_manganese_oxide, barium_niobiumV_manganeseIII_oxide_2, 10H-barium_niobium_manganese_oxide, barium_niobiumV_manganeseII_oxide_2. DOI: for 6H barium niobium manganese oxide from TOPAS output. DOI: for 12R barium niobium manganese oxide from TOPAS output. DOI:Data collection: spec X-ray Diffraction Software (Certified Scientific Software, 2017) for 6H-barium_niobium_manganese_oxide, barium_niobiumV_manganeseIII_oxide. Cell
TOPAS-Academic (Coelho, 2018) for 6H-barium_niobium_manganese_oxide, barium_niobiumV_manganeseIII_oxide. Data reduction: SSRL BL 2-1 Python integration script (local program) for 6H-barium_niobium_manganese_oxide, barium_niobiumV_manganeseIII_oxide. Program(s) used to solve structure: TOPAS-Academic (Coelho, 2018) for 6H-barium_niobium_manganese_oxide, barium_niobiumV_manganeseIII_oxide. Program(s) used to refine structure: TOPAS-Academic (Coelho, 2018) for 6H-barium_niobium_manganese_oxide, barium_niobiumV_manganeseIII_oxide. Molecular graphics: CrystalMaker (Palmer, 2014) for 6H-barium_niobium_manganese_oxide, barium_niobiumV_manganeseIII_oxide. Software used to prepare material for publication: publCIF (westrip, 2010) for 6H-barium_niobium_manganese_oxide, barium_niobiumV_manganeseIII_oxide.Ba6Nb1.5Mn4.5O18 | Z = 1 |
Mr = 1498.53 | Dx = 6.179 (1) Mg m−3 |
Hexagonal, P63/mmc | Synchrotron X-ray radiation, λ = 0.729277 Å |
a = 5.743123 (13) Å | µ = 20.12 mm−1 |
c = 14.09930 (5) Å | T = 300 K |
V = 402.74 (1) Å3 | cylinder, 1 × 0.5 mm |
SSRL beam line 2-1 diffractometer | Scan method: step |
Specimen mounting: Glass capillary | 2θmin = 5°, 2θmax = 83.5°, 2θstep = 0.005° |
Data collection mode: transmission |
x | y | z | Biso*/Beq | Occ. (<1) | |
Ba1 | 0 | 0 | 0.25 | 0.93 (3) | |
Ba2 | 0.333333 | 0.666667 | 0.08847 (3) | 0.93 (3) | |
Mn1 | 0.333333 | 0.666667 | 0.65603 (7) | 0.44 (3) | |
Nb1 | 0 | 0 | 0 | 0.44 (3) | 0.75 |
Mn2 | 0 | 0 | 0 | 0.44 (3) | 0.25 |
O1 | 0.5215 (4) | 1.0430 (8) | 0.25 | 1.68 (5) | |
O2 | 0.1690 (3) | 0.3380 (6) | 0.58332 (19) | 1.68 (5) |
Ba1—O1i | 2.8795 (4) | Nb1—O2xxv | 2.051 (3) |
Ba1—O1ii | 2.8795 (4) | Nb1—O2vii | 2.051 (3) |
Ba1—O1iii | 2.8795 (4) | Mn2—Nb1 | 0.00000 |
Ba1—O1iv | 2.8795 (4) | Mn2—O2xvii | 2.051 (3) |
Ba1—O1v | 2.8795 (4) | Mn2—O2xxiv | 2.051 (3) |
Ba1—O1vi | 2.8795 (4) | Mn2—O2ix | 2.051 (3) |
Ba1—O2vii | 2.889 (3) | Mn2—O2xi | 2.051 (3) |
Ba1—O2viii | 2.889 (3) | Mn2—O2xxv | 2.051 (3) |
Ba1—O2ix | 2.889 (3) | Mn2—O2vii | 2.051 (3) |
Ba1—O2x | 2.889 (3) | O1—Mn1xvi | 1.960 (3) |
Ba1—O2xi | 2.889 (3) | O1—Mn1xxii | 1.960 (3) |
Ba1—O2xii | 2.889 (3) | O1—O1xxvi | 2.501 (7) |
Ba2—O2xiii | 2.8726 (1) | O1—O1xxvii | 2.501 (7) |
Ba2—O2xiv | 2.8726 (1) | O1—O2xvi | 2.814 (3) |
Ba2—O2vii | 2.8726 (1) | O1—O2xxviii | 2.814 (3) |
Ba2—O2xv | 2.8726 (1) | O1—O2xiv | 2.814 (3) |
Ba2—O2xvi | 2.8726 (1) | O1—O2xxix | 2.814 (3) |
Ba2—O2ix | 2.8726 (1) | O1—Ba1xxx | 2.8795 (4) |
Ba2—O2ii | 2.922 (3) | O1—Ba1xxxi | 2.8795 (4) |
Ba2—O2v | 2.922 (3) | O1—Ba2v | 2.948 (3) |
Ba2—O2xvii | 2.922 (3) | O1—Ba2 | 2.948 (3) |
Ba2—O1ii | 2.948 (3) | O2—Mn1 | 1.930 (3) |
Ba2—O1v | 2.948 (3) | O2—Mn2xxxii | 2.051 (3) |
Ba2—O1 | 2.948 (3) | O2—Nb1xxxii | 2.051 (3) |
Mn1—O2xviii | 1.930 (3) | O2—O1xx | 2.814 (3) |
Mn1—O2xix | 1.930 (3) | O2—O1xxi | 2.814 (3) |
Mn1—O2 | 1.930 (3) | O2—O2xviii | 2.832 (5) |
Mn1—O1xx | 1.960 (3) | O2—O2xix | 2.832 (5) |
Mn1—O1xxi | 1.960 (3) | O2—Ba2xxxii | 2.8726 (1) |
Mn1—O1xxii | 1.960 (3) | O2—Ba2xxi | 2.8726 (1) |
Mn1—Mn1xxiii | 2.6498 (18) | O2—O2xii | 2.889 (5) |
Nb1—Mn2 | 0.00000 | O2—O2x | 2.889 (5) |
Nb1—O2xvii | 2.051 (3) | O2—Ba1xxxii | 2.889 (3) |
Nb1—O2xxiv | 2.051 (3) | O2—O2xxxiii | 2.912 (5) |
Nb1—O2ix | 2.051 (3) | O2—O2xxxiv | 2.912 (5) |
Nb1—O2xi | 2.051 (3) | O2—Ba2v | 2.922 (3) |
O1ii—Ba1—O1i | 51.48 (16) | O2xi—Mn2—Nb1 | |
O1iii—Ba1—O1ii | 171.48 (16) | O2xxv—Mn2—O2xi | 89.55 (11) |
O1iii—Ba1—O1i | 120.000 | O2xxv—Mn2—O2ix | 89.55 (11) |
O1iv—Ba1—O1iii | 68.52 (16) | O2xxv—Mn2—O2xxiv | 90.45 (11) |
O1iv—Ba1—O1ii | 120.000 | O2xxv—Mn2—O2xvii | 90.45 (11) |
O1iv—Ba1—O1i | 171.48 (16) | O2xxv—Mn2—Nb1 | |
O1v—Ba1—O1iv | 51.48 (16) | O2vii—Mn2—O2xxv | 180.000 |
O1v—Ba1—O1iii | 120.000 | O2vii—Mn2—O2xi | 90.45 (11) |
O1v—Ba1—O1ii | 68.52 (16) | O2vii—Mn2—O2ix | 90.45 (11) |
O1v—Ba1—O1i | 120.000 | O2vii—Mn2—O2xxiv | 89.55 (11) |
O1vi—Ba1—O1v | 171.48 (16) | O2vii—Mn2—O2xvii | 89.55 (11) |
O1vi—Ba1—O1iv | 120.000 | O2vii—Mn2—Nb1 | |
O1vi—Ba1—O1iii | 51.48 (16) | Mn1xxii—O1—Mn1xvi | 85.08 (18) |
O1vi—Ba1—O1ii | 120.000 | O1xxvi—O1—Mn1xxii | 50.35 (7) |
O1vi—Ba1—O1i | 68.52 (16) | O1xxvi—O1—Mn1xvi | 50.35 (7) |
O2vii—Ba1—O1vi | 118.74 (5) | O1xxvii—O1—O1xxvi | 60.000 |
O2vii—Ba1—O1v | 58.39 (5) | O1xxvii—O1—Mn1xxii | 50.35 (7) |
O2vii—Ba1—O1iv | 58.39 (5) | O1xxvii—O1—Mn1xvi | 50.35 (7) |
O2vii—Ba1—O1iii | 92.48 (5) | O2xvi—O1—O1xxvii | 63.62 (8) |
O2vii—Ba1—O1ii | 92.48 (5) | O2xvi—O1—O1xxvi | 93.37 (9) |
O2vii—Ba1—O1i | 118.74 (5) | O2xvi—O1—Mn1xxii | 113.61 (15) |
O2viii—Ba1—O2vii | 146.18 (5) | O2xvi—O1—Mn1xvi | 43.23 (6) |
O2viii—Ba1—O1vi | 58.39 (5) | O2xxviii—O1—O2xvi | 154.27 (18) |
O2viii—Ba1—O1v | 118.74 (5) | O2xxviii—O1—O1xxvii | 93.37 (9) |
O2viii—Ba1—O1iv | 92.48 (5) | O2xxviii—O1—O1xxvi | 63.62 (8) |
O2viii—Ba1—O1iii | 58.39 (5) | O2xxviii—O1—Mn1xxii | 43.23 (6) |
O2viii—Ba1—O1ii | 118.74 (5) | O2xxviii—O1—Mn1xvi | 113.61 (15) |
O2viii—Ba1—O1i | 92.48 (5) | O2xiv—O1—O2xxviii | 113.25 (10) |
O2ix—Ba1—O2viii | 146.18 (5) | O2xiv—O1—O2xvi | 60.41 (12) |
O2ix—Ba1—O2vii | 60.51 (9) | O2xiv—O1—O1xxvii | 93.37 (9) |
O2ix—Ba1—O1vi | 92.48 (5) | O2xiv—O1—O1xxvi | 63.62 (8) |
O2ix—Ba1—O1v | 92.48 (5) | O2xiv—O1—Mn1xxii | 113.61 (15) |
O2ix—Ba1—O1iv | 118.74 (5) | O2xiv—O1—Mn1xvi | 43.23 (6) |
O2ix—Ba1—O1iii | 118.74 (5) | O2xxix—O1—O2xiv | 154.27 (18) |
O2ix—Ba1—O1ii | 58.39 (5) | O2xxix—O1—O2xxviii | 60.41 (12) |
O2ix—Ba1—O1i | 58.39 (5) | O2xxix—O1—O2xvi | 113.25 (10) |
O2x—Ba1—O2ix | 108.85 (12) | O2xxix—O1—O1xxvii | 63.62 (8) |
O2x—Ba1—O2viii | 60.51 (9) | O2xxix—O1—O1xxvi | 93.37 (9) |
O2x—Ba1—O2vii | 146.18 (5) | O2xxix—O1—Mn1xxii | 43.23 (6) |
O2x—Ba1—O1vi | 92.48 (5) | O2xxix—O1—Mn1xvi | 113.61 (15) |
O2x—Ba1—O1v | 92.48 (5) | Ba1xxx—O1—O2xxix | 60.98 (6) |
O2x—Ba1—O1iv | 118.74 (5) | Ba1xxx—O1—O2xiv | 121.21 (6) |
O2x—Ba1—O1iii | 118.74 (5) | Ba1xxx—O1—O2xxviii | 121.21 (6) |
O2x—Ba1—O1ii | 58.39 (5) | Ba1xxx—O1—O2xvi | 60.98 (6) |
O2x—Ba1—O1i | 58.39 (5) | Ba1xxx—O1—O1xxvii | 64.26 (8) |
O2xi—Ba1—O2x | 146.18 (5) | Ba1xxx—O1—O1xxvi | 124.26 (8) |
O2xi—Ba1—O2ix | 60.51 (9) | Ba1xxx—O1—Mn1xxii | 93.14 (5) |
O2xi—Ba1—O2viii | 108.85 (12) | Ba1xxx—O1—Mn1xvi | 93.14 (5) |
O2xi—Ba1—O2vii | 60.51 (9) | Ba1xxxi—O1—Ba1xxx | 171.48 (16) |
O2xi—Ba1—O1vi | 58.39 (5) | Ba1xxxi—O1—O2xxix | 121.21 (6) |
O2xi—Ba1—O1v | 118.74 (5) | Ba1xxxi—O1—O2xiv | 60.98 (6) |
O2xi—Ba1—O1iv | 92.48 (5) | Ba1xxxi—O1—O2xxviii | 60.98 (6) |
O2xi—Ba1—O1iii | 58.39 (5) | Ba1xxxi—O1—O2xvi | 121.21 (6) |
O2xi—Ba1—O1ii | 118.74 (5) | Ba1xxxi—O1—O1xxvii | 124.26 (8) |
O2xi—Ba1—O1i | 92.48 (5) | Ba1xxxi—O1—O1xxvi | 64.26 (8) |
O2xii—Ba1—O2xi | 146.18 (5) | Ba1xxxi—O1—Mn1xxii | 93.14 (5) |
O2xii—Ba1—O2x | 60.51 (9) | Ba1xxxi—O1—Mn1xvi | 93.14 (5) |
O2xii—Ba1—O2ix | 146.18 (5) | Ba2v—O1—Ba1xxxi | 87.30 (6) |
O2xii—Ba1—O2viii | 60.51 (9) | Ba2v—O1—Ba1xxx | 87.30 (6) |
O2xii—Ba1—O2vii | 108.85 (12) | Ba2v—O1—O2xxix | 59.75 (4) |
O2xii—Ba1—O1vi | 118.74 (5) | Ba2v—O1—O2xiv | 141.86 (12) |
O2xii—Ba1—O1v | 58.39 (5) | Ba2v—O1—O2xxviii | 59.75 (4) |
O2xii—Ba1—O1iv | 58.39 (5) | Ba2v—O1—O2xvi | 141.86 (12) |
O2xii—Ba1—O1iii | 92.48 (5) | Ba2v—O1—O1xxvii | 123.36 (5) |
O2xii—Ba1—O1ii | 92.48 (5) | Ba2v—O1—O1xxvi | 123.36 (5) |
O2xii—Ba1—O1i | 118.74 (5) | Ba2v—O1—Mn1xxii | 86.88 (3) |
O2xiv—Ba2—O2xiii | 119.937 (2) | Ba2v—O1—Mn1xvi | 171.96 (15) |
O2vii—Ba2—O2xiv | 176.96 (11) | Ba2—O1—Ba2v | 101.17 (12) |
O2vii—Ba2—O2xiii | 59.06 (13) | Ba2—O1—Ba1xxxi | 87.30 (6) |
O2xv—Ba2—O2vii | 119.937 (2) | Ba2—O1—Ba1xxx | 87.30 (6) |
O2xv—Ba2—O2xiv | 60.90 (13) | Ba2—O1—O2xxix | 141.86 (12) |
O2xv—Ba2—O2xiii | 176.96 (11) | Ba2—O1—O2xiv | 59.75 (4) |
O2xvi—Ba2—O2xv | 119.937 (2) | Ba2—O1—O2xxviii | 141.86 (12) |
O2xvi—Ba2—O2vii | 119.937 (2) | Ba2—O1—O2xvi | 59.75 (4) |
O2xvi—Ba2—O2xiv | 59.06 (13) | Ba2—O1—O1xxvii | 123.36 (5) |
O2xvi—Ba2—O2xiii | 60.90 (13) | Ba2—O1—O1xxvi | 123.36 (5) |
O2ix—Ba2—O2xvi | 176.96 (11) | Ba2—O1—Mn1xxii | 171.96 (15) |
O2ix—Ba2—O2xv | 59.06 (13) | Ba2—O1—Mn1xvi | 86.88 (3) |
O2ix—Ba2—O2vii | 60.90 (13) | Mn2xxxii—O2—Mn1 | 177.14 (13) |
O2ix—Ba2—O2xiv | 119.937 (2) | Nb1xxxii—O2—Mn2xxxii | 0.000 |
O2ix—Ba2—O2xiii | 119.937 (2) | Nb1xxxii—O2—Mn1 | 177.14 (13) |
O2ii—Ba2—O2ix | 117.75 (4) | O1xx—O2—Nb1xxxii | 138.09 (13) |
O2ii—Ba2—O2xvi | 59.80 (10) | O1xx—O2—Mn2xxxii | 138.09 (13) |
O2ii—Ba2—O2xv | 117.75 (4) | O1xx—O2—Mn1 | 44.07 (9) |
O2ii—Ba2—O2vii | 88.54 (6) | O1xxi—O2—O1xx | 52.76 (15) |
O2ii—Ba2—O2xiv | 88.54 (6) | O1xxi—O2—Nb1xxxii | 138.09 (13) |
O2ii—Ba2—O2xiii | 59.80 (10) | O1xxi—O2—Mn2xxxii | 138.09 (13) |
O2v—Ba2—O2ii | 57.96 (10) | O1xxi—O2—Mn1 | 44.07 (9) |
O2v—Ba2—O2ix | 88.54 (6) | O2xviii—O2—O1xxi | 86.63 (9) |
O2v—Ba2—O2xvi | 88.54 (6) | O2xviii—O2—O1xx | 59.80 (6) |
O2v—Ba2—O2xv | 59.80 (10) | O2xviii—O2—Nb1xxxii | 135.22 (5) |
O2v—Ba2—O2vii | 117.75 (4) | O2xviii—O2—Mn2xxxii | 135.22 (5) |
O2v—Ba2—O2xiv | 59.80 (10) | O2xviii—O2—Mn1 | 42.80 (6) |
O2v—Ba2—O2xiii | 117.75 (4) | O2xix—O2—O2xviii | 60.000 |
O2xvii—Ba2—O2v | 57.96 (10) | O2xix—O2—O1xxi | 59.80 (6) |
O2xvii—Ba2—O2ii | 57.96 (10) | O2xix—O2—O1xx | 86.63 (9) |
O2xvii—Ba2—O2ix | 59.80 (10) | O2xix—O2—Nb1xxxii | 135.22 (5) |
O2xvii—Ba2—O2xvi | 117.75 (4) | O2xix—O2—Mn2xxxii | 135.22 (5) |
O2xvii—Ba2—O2xv | 88.54 (6) | O2xix—O2—Mn1 | 42.80 (6) |
O2xvii—Ba2—O2vii | 59.80 (10) | Ba2xxxii—O2—O2xix | 120.45 (6) |
O2xvii—Ba2—O2xiv | 117.75 (4) | Ba2xxxii—O2—O2xviii | 60.47 (6) |
O2xvii—Ba2—O2xiii | 88.54 (6) | Ba2xxxii—O2—O1xxi | 115.19 (11) |
O1ii—Ba2—O2xvii | 117.56 (7) | Ba2xxxii—O2—O1xx | 62.44 (8) |
O1ii—Ba2—O2v | 117.56 (7) | Ba2xxxii—O2—Nb1xxxii | 90.45 (6) |
O1ii—Ba2—O2ii | 174.60 (8) | Ba2xxxii—O2—Mn2xxxii | 90.45 (6) |
O1ii—Ba2—O2ix | 57.81 (7) | Ba2xxxii—O2—Mn1 | 89.62 (6) |
O1ii—Ba2—O2xvi | 124.52 (7) | Ba2xxi—O2—Ba2xxxii | 176.96 (11) |
O1ii—Ba2—O2xv | 57.81 (7) | Ba2xxi—O2—O2xix | 60.47 (6) |
O1ii—Ba2—O2vii | 91.41 (6) | Ba2xxi—O2—O2xviii | 120.45 (6) |
O1ii—Ba2—O2xiv | 91.41 (6) | Ba2xxi—O2—O1xxi | 62.44 (8) |
O1ii—Ba2—O2xiii | 124.52 (7) | Ba2xxi—O2—O1xx | 115.19 (11) |
O1v—Ba2—O1ii | 66.72 (10) | Ba2xxi—O2—Nb1xxxii | 90.45 (6) |
O1v—Ba2—O2xvii | 117.56 (7) | Ba2xxi—O2—Mn2xxxii | 90.45 (6) |
O1v—Ba2—O2v | 174.60 (8) | Ba2xxi—O2—Mn1 | 89.62 (6) |
O1v—Ba2—O2ii | 117.56 (7) | O2xii—O2—Ba2xxi | 60.95 (6) |
O1v—Ba2—O2ix | 91.41 (6) | O2xii—O2—Ba2xxxii | 121.46 (10) |
O1v—Ba2—O2xvi | 91.41 (6) | O2xii—O2—O2xix | 90.000 |
O1v—Ba2—O2xv | 124.52 (7) | O2xii—O2—O2xviii | 120.26 (6) |
O1v—Ba2—O2vii | 57.81 (7) | O2xii—O2—O1xxi | 123.34 (9) |
O1v—Ba2—O2xiv | 124.52 (7) | O2xii—O2—O1xx | 175.89 (9) |
O1v—Ba2—O2xiii | 57.81 (7) | O2xii—O2—Nb1xxxii | 45.22 (5) |
O1—Ba2—O1v | 66.72 (10) | O2xii—O2—Mn2xxxii | 45.22 (5) |
O1—Ba2—O1ii | 66.72 (10) | O2xii—O2—Mn1 | 132.73 (7) |
O1—Ba2—O2xvii | 174.60 (8) | O2x—O2—O2xii | 60.52 (12) |
O1—Ba2—O2v | 117.56 (7) | O2x—O2—Ba2xxi | 121.46 (10) |
O1—Ba2—O2ii | 117.56 (7) | O2x—O2—Ba2xxxii | 60.95 (6) |
O1—Ba2—O2ix | 124.52 (7) | O2x—O2—O2xix | 120.26 (6) |
O1—Ba2—O2xvi | 57.81 (7) | O2x—O2—O2xviii | 90.000 |
O1—Ba2—O2xv | 91.41 (6) | O2x—O2—O1xxi | 175.89 (9) |
O1—Ba2—O2vii | 124.52 (7) | O2x—O2—O1xx | 123.34 (9) |
O1—Ba2—O2xiv | 57.81 (7) | O2x—O2—Nb1xxxii | 45.22 (5) |
O1—Ba2—O2xiii | 91.41 (6) | O2x—O2—Mn2xxxii | 45.22 (5) |
O2xix—Mn1—O2xviii | 94.39 (12) | O2x—O2—Mn1 | 132.73 (7) |
O2—Mn1—O2xix | 94.39 (12) | Ba1xxxii—O2—O2x | 119.49 (8) |
O2—Mn1—O2xviii | 94.39 (12) | Ba1xxxii—O2—O2xii | 119.49 (8) |
O1xx—Mn1—O2 | 92.70 (9) | Ba1xxxii—O2—Ba2xxi | 88.55 (6) |
O1xx—Mn1—O2xix | 169.55 (13) | Ba1xxxii—O2—Ba2xxxii | 88.55 (6) |
O1xx—Mn1—O2xviii | 92.70 (9) | Ba1xxxii—O2—O2xix | 120.25 (5) |
O1xxi—Mn1—O1xx | 79.30 (14) | Ba1xxxii—O2—O2xviii | 120.25 (5) |
O1xxi—Mn1—O2 | 92.70 (9) | Ba1xxxii—O2—O1xxi | 60.63 (6) |
O1xxi—Mn1—O2xix | 92.70 (9) | Ba1xxxii—O2—O1xx | 60.63 (6) |
O1xxi—Mn1—O2xviii | 169.55 (13) | Ba1xxxii—O2—Nb1xxxii | 89.37 (10) |
O1xxii—Mn1—O1xxi | 79.30 (14) | Ba1xxxii—O2—Mn2xxxii | 89.37 (10) |
O1xxii—Mn1—O1xx | 79.30 (14) | Ba1xxxii—O2—Mn1 | 93.48 (10) |
O1xxii—Mn1—O2 | 169.55 (13) | O2xxxiii—O2—Ba1xxxii | 59.75 (5) |
O1xxii—Mn1—O2xix | 92.70 (9) | O2xxxiii—O2—O2x | 90.000 |
O1xxii—Mn1—O2xviii | 92.70 (9) | O2xxxiii—O2—O2xii | 59.74 (6) |
Mn1xxiii—Mn1—O1xxii | 47.46 (9) | O2xxxiii—O2—Ba2xxi | 59.55 (6) |
Mn1xxiii—Mn1—O1xxi | 47.46 (9) | O2xxxiii—O2—Ba2xxxii | 119.53 (6) |
Mn1xxiii—Mn1—O1xx | 47.46 (9) | O2xxxiii—O2—O2xix | 120.000 |
Mn1xxiii—Mn1—O2 | 122.09 (9) | O2xxxiii—O2—O2xviii | 180.0000 (1) |
Mn1xxiii—Mn1—O2xix | 122.09 (9) | O2xxxiii—O2—O1xxi | 93.37 (9) |
Mn1xxiii—Mn1—O2xviii | 122.09 (9) | O2xxxiii—O2—O1xx | 120.20 (6) |
O2xvii—Nb1—Mn2 | O2xxxiii—O2—Nb1xxxii | 44.78 (5) | |
O2xxiv—Nb1—O2xvii | 90.45 (11) | O2xxxiii—O2—Mn2xxxii | 44.78 (5) |
O2xxiv—Nb1—Mn2 | O2xxxiii—O2—Mn1 | 137.20 (6) | |
O2ix—Nb1—O2xxiv | 180.0000 (1) | O2xxxiv—O2—O2xxxiii | 60.000 |
O2ix—Nb1—O2xvii | 89.55 (11) | O2xxxiv—O2—Ba1xxxii | 59.75 (5) |
O2ix—Nb1—Mn2 | O2xxxiv—O2—O2x | 59.74 (6) | |
O2xi—Nb1—O2ix | 90.45 (11) | O2xxxiv—O2—O2xii | 90.000 |
O2xi—Nb1—O2xxiv | 89.55 (11) | O2xxxiv—O2—Ba2xxi | 119.53 (6) |
O2xi—Nb1—O2xvii | 180.0000 (1) | O2xxxiv—O2—Ba2xxxii | 59.55 (6) |
O2xi—Nb1—Mn2 | O2xxxiv—O2—O2xix | 180.0000 (1) | |
O2xxv—Nb1—O2xi | 89.55 (11) | O2xxxiv—O2—O2xviii | 120.000 |
O2xxv—Nb1—O2ix | 89.55 (11) | O2xxxiv—O2—O1xxi | 120.20 (6) |
O2xxv—Nb1—O2xxiv | 90.45 (11) | O2xxxiv—O2—O1xx | 93.37 (9) |
O2xxv—Nb1—O2xvii | 90.45 (11) | O2xxxiv—O2—Nb1xxxii | 44.78 (5) |
O2xxv—Nb1—Mn2 | O2xxxiv—O2—Mn2xxxii | 44.78 (5) | |
O2vii—Nb1—O2xxv | 180.000 | O2xxxiv—O2—Mn1 | 137.20 (6) |
O2vii—Nb1—O2xi | 90.45 (11) | Ba2v—O2—O2xxxiv | 118.98 (5) |
O2vii—Nb1—O2ix | 90.45 (11) | Ba2v—O2—O2xxxiii | 118.98 (5) |
O2vii—Nb1—O2xxiv | 89.55 (11) | Ba2v—O2—Ba1xxxii | 178.44 (12) |
O2vii—Nb1—O2xvii | 89.55 (11) | Ba2v—O2—O2x | 59.25 (7) |
O2vii—Nb1—Mn2 | Ba2v—O2—O2xii | 59.25 (7) | |
O2xvii—Mn2—Nb1 | Ba2v—O2—Ba2xxi | 91.46 (6) | |
O2xxiv—Mn2—O2xvii | 90.45 (11) | Ba2v—O2—Ba2xxxii | 91.46 (6) |
O2xxiv—Mn2—Nb1 | Ba2v—O2—O2xix | 61.02 (5) | |
O2ix—Mn2—O2xxiv | 180.0000 (1) | Ba2v—O2—O2xviii | 61.02 (5) |
O2ix—Mn2—O2xvii | 89.55 (11) | Ba2v—O2—O1xxi | 120.71 (10) |
O2ix—Mn2—Nb1 | Ba2v—O2—O1xx | 120.71 (10) | |
O2xi—Mn2—O2ix | 90.45 (11) | Ba2v—O2—Nb1xxxii | 89.07 (9) |
O2xi—Mn2—O2xxiv | 89.55 (11) | Ba2v—O2—Mn2xxxii | 89.07 (9) |
O2xi—Mn2—O2xvii | 180.0000 (1) | Ba2v—O2—Mn1 | 88.07 (12) |
Symmetry codes: (i) x−1, y−1, z; (ii) −y+1, −x+1, −z+1/2; (iii) −y+1, −x, −z+1/2; (iv) x, y−1, z; (v) −x+y, −x+1, −z+1/2; (vi) −x+y−1, −x, −z+1/2; (vii) y, −x+y, z−1/2; (viii) −x, −y, −z+1; (ix) −x, −x+y, z−1/2; (x) x−y, x, −z+1; (xi) −x, −y, z−1/2; (xii) y, −x+y, −z+1; (xiii) −x+1, −y+1, z−1/2; (xiv) y, −x+y+1, z−1/2; (xv) −x, −y+1, z−1/2; (xvi) −x+1, −x+y+1, z−1/2; (xvii) −x+y, y, −z+1/2; (xviii) −x+y, −x+1, z; (xix) −y+1, −x+1, z; (xx) y−1, −x+y, −z+1; (xxi) −x+1, −x+y, z+1/2; (xxii) −x+1, −y+2, −z+1; (xxiii) −x+y, −x+1, −z+3/2; (xxiv) −x+y, −x, −z+1/2; (xxv) −y, −x, −z+1/2; (xxvi) −x+y, −x+2, −z+1/2; (xxvii) −y+2, −x+2, −z+1/2; (xxviii) y, −x+y+1, −z+1; (xxix) x−y+1, x+1, −z+1; (xxx) x+1, y+1, z; (xxxi) x, y+1, z; (xxxii) −x, −x+y, z+1/2; (xxxiii) −x+y, −x, z; (xxxiv) −y, −x, z. |
BaNb0.5Mn0.5O3 | V = 69.01 (1) Å3 |
Mr = 259.25 | Z = 1 |
Cubic, Pm3m | Dx = 6.238 (1) Mg m−3 |
a = 4.10182 (5) Å | T = 300 K |
x | y | z | Biso*/Beq | Occ. (<1) | |
Ba1 | 0 | 0 | 0 | 0.1 | |
Mn1 | 0.5 | 0.5 | 0.5 | 0.1 | 0.5 |
Nb1 | 0.5 | 0.5 | 0.5 | 0.1 | 0.5 |
O1 | 0.5 | 0.5 | 0 | 0.1 |
Ba1—O1i | 2.9004 (1) | Nb1—O1xiii | 2.0509 (1) |
Ba1—O1ii | 2.9004 (1) | Nb1—O1viii | 2.0509 (1) |
Ba1—O1iii | 2.9004 (1) | Nb1—O1 | 2.0509 (1) |
Ba1—O1iv | 2.9004 (1) | Nb1—O1xiv | 2.0509 (1) |
Ba1—O1v | 2.9004 (1) | Nb1—O1vii | 2.0509 (1) |
Ba1—O1vi | 2.9004 (1) | O1—Mn1 | 2.0509 (1) |
Ba1—O1vii | 2.9004 (1) | O1—Mn1xv | 2.0509 (1) |
Ba1—O1viii | 2.9004 (1) | O1—Nb1 | 2.0509 (1) |
Ba1—O1 | 2.9004 (1) | O1—Nb1xv | 2.0509 (1) |
Ba1—O1ix | 2.9004 (1) | O1—Ba1xvi | 2.9004 (1) |
Ba1—O1x | 2.9004 (1) | O1—Ba1xvii | 2.9004 (1) |
Ba1—O1xi | 2.9004 (1) | O1—O1xviii | 2.9004 (1) |
Mn1—Nb1 | 0.00000 | O1—O1xix | 2.9004 (1) |
Mn1—O1xii | 2.0509 (1) | O1—O1viii | 2.9004 (1) |
Mn1—O1xiii | 2.0509 (1) | O1—O1vii | 2.9004 (1) |
Mn1—O1viii | 2.0509 (1) | O1—Ba1xx | 2.9004 (1) |
Mn1—O1 | 2.0509 (1) | O1—O1xii | 2.9004 (1) |
Mn1—O1xiv | 2.0509 (1) | O1—O1xiii | 2.9004 (1) |
Mn1—O1vii | 2.0509 (1) | O1—O1ii | 2.9004 (1) |
Nb1—Mn1 | 0.00000 | O1—O1i | 2.9004 (1) |
Nb1—O1xii | 2.0509 (1) | O1—Ba1 | 2.9004 (1) |
O1ii—Ba1—O1i | 60.000 | Ba1xvi—O1—Nb1xv | 90.000 |
O1iii—Ba1—O1ii | 60.000 | Ba1xvi—O1—Nb1 | 90.000 |
O1iii—Ba1—O1i | 120.000 | Ba1xvi—O1—Mn1xv | 90.000 |
O1iv—Ba1—O1iii | 180.000 | Ba1xvi—O1—Mn1 | 90.000 |
O1iv—Ba1—O1ii | 120.000 | Ba1xvii—O1—Ba1xvi | 180.000 |
O1iv—Ba1—O1i | 60.000 | Ba1xvii—O1—Nb1xv | 90.000 |
O1v—Ba1—O1iv | 120.000 | Ba1xvii—O1—Nb1 | 90.000 |
O1v—Ba1—O1iii | 60.000 | Ba1xvii—O1—Mn1xv | 90.000 |
O1v—Ba1—O1ii | 120.000 | Ba1xvii—O1—Mn1 | 90.000 |
O1v—Ba1—O1i | 180.000 | O1xviii—O1—Ba1xvii | 60.000 |
O1vi—Ba1—O1v | 60.000 | O1xviii—O1—Ba1xvi | 120.000 |
O1vi—Ba1—O1iv | 60.000 | O1xviii—O1—Nb1xv | 45.000 |
O1vi—Ba1—O1iii | 120.000 | O1xviii—O1—Nb1 | 135.000 |
O1vi—Ba1—O1ii | 180.000 | O1xviii—O1—Mn1xv | 45.000 |
O1vi—Ba1—O1i | 120.000 | O1xviii—O1—Mn1 | 135.000 |
O1vii—Ba1—O1vi | 60.000 | O1xix—O1—O1xviii | 60.000 |
O1vii—Ba1—O1v | 90.000 | O1xix—O1—Ba1xvii | 120.000 |
O1vii—Ba1—O1iv | 60.000 | O1xix—O1—Ba1xvi | 60.000 |
O1vii—Ba1—O1iii | 120.000 | O1xix—O1—Nb1xv | 45.000 |
O1vii—Ba1—O1ii | 120.000 | O1xix—O1—Nb1 | 135.000 |
O1vii—Ba1—O1i | 90.000 | O1xix—O1—Mn1xv | 45.000 |
O1viii—Ba1—O1vii | 60.000 | O1xix—O1—Mn1 | 135.000 |
O1viii—Ba1—O1vi | 90.000 | O1viii—O1—O1xix | 120.000 |
O1viii—Ba1—O1v | 60.000 | O1viii—O1—O1xviii | 180.000 |
O1viii—Ba1—O1iv | 120.000 | O1viii—O1—Ba1xvii | 120.000 |
O1viii—Ba1—O1iii | 60.000 | O1viii—O1—Ba1xvi | 60.000 |
O1viii—Ba1—O1ii | 90.000 | O1viii—O1—Nb1xv | 135.000 |
O1viii—Ba1—O1i | 120.000 | O1viii—O1—Nb1 | 45.000 |
O1—Ba1—O1viii | 60.000 | O1viii—O1—Mn1xv | 135.000 |
O1—Ba1—O1vii | 60.000 | O1viii—O1—Mn1 | 45.000 |
O1—Ba1—O1vi | 120.000 | O1vii—O1—O1viii | 60.000 |
O1—Ba1—O1v | 120.000 | O1vii—O1—O1xix | 180.0000 (1) |
O1—Ba1—O1iv | 90.000 | O1vii—O1—O1xviii | 120.000 |
O1—Ba1—O1iii | 90.000 | O1vii—O1—Ba1xvii | 60.000 |
O1—Ba1—O1ii | 60.000 | O1vii—O1—Ba1xvi | 120.000 |
O1—Ba1—O1i | 60.000 | O1vii—O1—Nb1xv | 135.000 |
O1ix—Ba1—O1 | 120.000 | O1vii—O1—Nb1 | 45.000 |
O1ix—Ba1—O1viii | 120.000 | O1vii—O1—Mn1xv | 135.000 |
O1ix—Ba1—O1vii | 180.000 | O1vii—O1—Mn1 | 45.000 |
O1ix—Ba1—O1vi | 120.000 | Ba1xx—O1—O1vii | 120.000 |
O1ix—Ba1—O1v | 90.000 | Ba1xx—O1—O1viii | 120.000 |
O1ix—Ba1—O1iv | 120.000 | Ba1xx—O1—O1xix | 60.000 |
O1ix—Ba1—O1iii | 60.000 | Ba1xx—O1—O1xviii | 60.000 |
O1ix—Ba1—O1ii | 60.000 | Ba1xx—O1—Ba1xvii | 90.000 |
O1ix—Ba1—O1i | 90.000 | Ba1xx—O1—Ba1xvi | 90.000 |
O1x—Ba1—O1ix | 60.000 | Ba1xx—O1—Nb1xv | 90.000 |
O1x—Ba1—O1 | 120.000 | Ba1xx—O1—Nb1 | 90.000 |
O1x—Ba1—O1viii | 180.0000 (1) | Ba1xx—O1—Mn1xv | 90.000 |
O1x—Ba1—O1vii | 120.000 | Ba1xx—O1—Mn1 | 90.000 |
O1x—Ba1—O1vi | 90.000 | O1xii—O1—Ba1xx | 60.000 |
O1x—Ba1—O1v | 120.000 | O1xii—O1—O1vii | 60.000 |
O1x—Ba1—O1iv | 60.000 | O1xii—O1—O1viii | 90.000 |
O1x—Ba1—O1iii | 120.000 | O1xii—O1—O1xix | 120.000 |
O1x—Ba1—O1ii | 90.000 | O1xii—O1—O1xviii | 90.000 |
O1x—Ba1—O1i | 60.000 | O1xii—O1—Ba1xvii | 60.000 |
O1xi—Ba1—O1x | 60.000 | O1xii—O1—Ba1xvi | 120.000 |
O1xi—Ba1—O1ix | 60.000 | O1xii—O1—Nb1xv | 135.000 |
O1xi—Ba1—O1 | 180.000 | O1xii—O1—Nb1 | 45.000 |
O1xi—Ba1—O1viii | 120.000 | O1xii—O1—Mn1xv | 135.000 |
O1xi—Ba1—O1vii | 120.000 | O1xii—O1—Mn1 | 45.000 |
O1xi—Ba1—O1vi | 60.000 | O1xiii—O1—O1xii | 60.000 |
O1xi—Ba1—O1v | 60.000 | O1xiii—O1—Ba1xx | 60.000 |
O1xi—Ba1—O1iv | 90.000 | O1xiii—O1—O1vii | 90.000 |
O1xi—Ba1—O1iii | 90.000 | O1xiii—O1—O1viii | 60.000 |
O1xi—Ba1—O1ii | 120.000 | O1xiii—O1—O1xix | 90.000 |
O1xi—Ba1—O1i | 120.000 | O1xiii—O1—O1xviii | 120.000 |
O1xii—Mn1—Nb1 | O1xiii—O1—Ba1xvii | 120.000 | |
O1xiii—Mn1—O1xii | 90.000 | O1xiii—O1—Ba1xvi | 60.000 |
O1xiii—Mn1—Nb1 | O1xiii—O1—Nb1xv | 135.000 | |
O1viii—Mn1—O1xiii | 90.000 | O1xiii—O1—Nb1 | 45.000 |
O1viii—Mn1—O1xii | 180.0000 (1) | O1xiii—O1—Mn1xv | 135.000 |
O1viii—Mn1—Nb1 | O1xiii—O1—Mn1 | 45.000 | |
O1—Mn1—O1viii | 90.000 | O1ii—O1—O1xiii | 120.000 |
O1—Mn1—O1xiii | 90.000 | O1ii—O1—O1xii | 180.0000 (1) |
O1—Mn1—O1xii | 90.000 | O1ii—O1—Ba1xx | 120.000 |
O1—Mn1—Nb1 | O1ii—O1—O1vii | 120.000 | |
O1xiv—Mn1—O1 | 180.000 | O1ii—O1—O1viii | 90.000 |
O1xiv—Mn1—O1viii | 90.000 | O1ii—O1—O1xix | 60.000 |
O1xiv—Mn1—O1xiii | 90.000 | O1ii—O1—O1xviii | 90.000 |
O1xiv—Mn1—O1xii | 90.000 | O1ii—O1—Ba1xvii | 120.000 |
O1xiv—Mn1—Nb1 | O1ii—O1—Ba1xvi | 60.000 | |
O1vii—Mn1—O1xiv | 90.000 | O1ii—O1—Nb1xv | 45.000 |
O1vii—Mn1—O1 | 90.000 | O1ii—O1—Nb1 | 135.000 |
O1vii—Mn1—O1viii | 90.000 | O1ii—O1—Mn1xv | 45.000 |
O1vii—Mn1—O1xiii | 180.000 | O1ii—O1—Mn1 | 135.000 |
O1vii—Mn1—O1xii | 90.000 | O1i—O1—O1ii | 60.000 |
O1vii—Mn1—Nb1 | O1i—O1—O1xiii | 180.0000 (1) | |
O1xii—Nb1—Mn1 | O1i—O1—O1xii | 120.000 | |
O1xiii—Nb1—O1xii | 90.000 | O1i—O1—Ba1xx | 120.000 |
O1xiii—Nb1—Mn1 | O1i—O1—O1vii | 90.000 | |
O1viii—Nb1—O1xiii | 90.000 | O1i—O1—O1viii | 120.000 |
O1viii—Nb1—O1xii | 180.0000 (1) | O1i—O1—O1xix | 90.000 |
O1viii—Nb1—Mn1 | O1i—O1—O1xviii | 60.000 | |
O1—Nb1—O1viii | 90.000 | O1i—O1—Ba1xvii | 60.000 |
O1—Nb1—O1xiii | 90.000 | O1i—O1—Ba1xvi | 120.000 |
O1—Nb1—O1xii | 90.000 | O1i—O1—Nb1xv | 45.000 |
O1—Nb1—Mn1 | O1i—O1—Nb1 | 135.000 | |
O1xiv—Nb1—O1 | 180.000 | O1i—O1—Mn1xv | 45.000 |
O1xiv—Nb1—O1viii | 90.000 | O1i—O1—Mn1 | 135.000 |
O1xiv—Nb1—O1xiii | 90.000 | Ba1—O1—O1i | 60.000 |
O1xiv—Nb1—O1xii | 90.000 | Ba1—O1—O1ii | 60.000 |
O1xiv—Nb1—Mn1 | Ba1—O1—O1xiii | 120.000 | |
O1vii—Nb1—O1xiv | 90.000 | Ba1—O1—O1xii | 120.000 |
O1vii—Nb1—O1 | 90.000 | Ba1—O1—Ba1xx | 180.0000 (1) |
O1vii—Nb1—O1viii | 90.000 | Ba1—O1—O1vii | 60.000 |
O1vii—Nb1—O1xiii | 180.000 | Ba1—O1—O1viii | 60.000 |
O1vii—Nb1—O1xii | 90.000 | Ba1—O1—O1xix | 120.000 |
O1vii—Nb1—Mn1 | Ba1—O1—O1xviii | 120.000 | |
Mn1xv—O1—Mn1 | 180.000 | Ba1—O1—Ba1xvii | 90.000 |
Nb1—O1—Mn1xv | 180.000 | Ba1—O1—Ba1xvi | 90.000 |
Nb1—O1—Mn1 | 0.000 | Ba1—O1—Nb1xv | 90.000 |
Nb1xv—O1—Nb1 | 180.000 | Ba1—O1—Nb1 | 90.000 |
Nb1xv—O1—Mn1xv | 0.000 | Ba1—O1—Mn1xv | 90.000 |
Nb1xv—O1—Mn1 | 180.000 | Ba1—O1—Mn1 | 90.000 |
Symmetry codes: (i) −z, −x+1, −y; (ii) −x+1, −z, −y; (iii) x, y−1, z; (iv) x−1, y, z; (v) −z, −x, −y+1; (vi) −x, −z, −y+1; (vii) −z, −x+1, −y+1; (viii) −x+1, −z, −y+1; (ix) −z, −x, −y; (x) −x, −z, −y; (xi) x−1, y−1, z; (xii) −x+1, −z+1, −y+1; (xiii) −z+1, −x+1, −y+1; (xiv) x, y, z+1; (xv) x, y, z−1; (xvi) x+1, y, z; (xvii) x, y+1, z; (xviii) −x+1, −z+1, −y; (xix) −z+1, −x+1, −y; (xx) x+1, y+1, z. |
(Ba3MnNb2O9)0.333 | V = 559.07 (10) Å3 |
Mr = 265.58 | Z = 8 |
Cubic, Fm3m | Dx = 6.310 (1) Mg m−3 |
a = 8.2380 (5) Å | T = 300 K |
x | y | z | Biso*/Beq | Occ. (<1) | |
Ba1 | 0.25 | 0.25 | 0.25 | 0.48341 | |
Nb1 | 0 | 0 | 0 | 0.48341 | 0.3333 |
Mn1 | 0 | 0 | 0 | 0.48341 | 0.6667 |
Nb2 | 0.5 | 0.5 | 0.5 | 0.48341 | |
O1 | 0.247 | 0 | 0 | 0.48341 |
Ba1—O1i | 2.9127 (2) | Mn1—O1xiii | 2.0348 (1) |
Ba1—O1ii | 2.9127 (2) | Mn1—O1xiv | 2.0348 (1) |
Ba1—O1iii | 2.9127 (2) | Nb2—O1vii | 2.0842 (1) |
Ba1—O1iv | 2.9127 (2) | Nb2—O1xv | 2.0842 (1) |
Ba1—O1v | 2.9127 (2) | Nb2—O1viii | 2.0842 (1) |
Ba1—O1vi | 2.9127 (2) | Nb2—O1xi | 2.0842 (1) |
Ba1—O1 | 2.9127 (2) | Nb2—O1xvi | 2.0842 (1) |
Ba1—O1vii | 2.9127 (2) | Nb2—O1xvii | 2.0842 (1) |
Ba1—O1viii | 2.9127 (2) | O1—Nb1 | 2.0348 (1) |
Ba1—O1ix | 2.9127 (2) | O1—Mn1 | 2.0348 (1) |
Ba1—O1x | 2.9127 (2) | O1—Nb2xviii | 2.0842 (1) |
Ba1—O1xi | 2.9127 (2) | O1—O1ix | 2.8776 (2) |
Nb1—Mn1 | 0.00000 | O1—O1x | 2.8776 (2) |
Nb1—O1ix | 2.0348 (1) | O1—O1xii | 2.8776 (2) |
Nb1—O1xii | 2.0348 (1) | O1—O1xiii | 2.8776 (2) |
Nb1—O1 | 2.0348 (1) | O1—Ba1xix | 2.9127 (2) |
Nb1—O1x | 2.0348 (1) | O1—Ba1xx | 2.9127 (2) |
Nb1—O1xiii | 2.0348 (1) | O1—Ba1 | 2.9127 (2) |
Nb1—O1xiv | 2.0348 (1) | O1—Ba1xxi | 2.9127 (2) |
Mn1—Nb1 | 0.00000 | O1—O1xxii | 2.9475 (2) |
Mn1—O1ix | 2.0348 (1) | O1—O1xxiii | 2.9475 (2) |
Mn1—O1xii | 2.0348 (1) | O1—O1vi | 2.9475 (2) |
Mn1—O1 | 2.0348 (1) | O1—O1ii | 2.9475 (2) |
Mn1—O1x | 2.0348 (1) | ||
O1ii—Ba1—O1i | 59.205 | O1xvi—Nb2—O1xi | 90.000 |
O1iii—Ba1—O1ii | 179.028 | O1xvi—Nb2—O1viii | 180.000 |
O1iii—Ba1—O1i | 119.998 | O1xvi—Nb2—O1xv | 90.000 |
O1iv—Ba1—O1iii | 59.205 | O1xvi—Nb2—O1vii | 90.000 |
O1iv—Ba1—O1ii | 119.998 | O1xvii—Nb2—O1xvi | 90.000 |
O1iv—Ba1—O1i | 60.793 | O1xvii—Nb2—O1xi | 180.000 |
O1v—Ba1—O1iv | 119.998 | O1xvii—Nb2—O1viii | 90.000 |
O1v—Ba1—O1iii | 60.793 | O1xvii—Nb2—O1xv | 90.000 |
O1v—Ba1—O1ii | 119.998 | O1xvii—Nb2—O1vii | 90.000 |
O1v—Ba1—O1i | 179.028 | Mn1—O1—Nb1 | 0.000 |
O1vi—Ba1—O1v | 59.205 | Nb2xviii—O1—Mn1 | 180.000 |
O1vi—Ba1—O1iv | 179.028 | Nb2xviii—O1—Nb1 | 180.000 |
O1vi—Ba1—O1iii | 119.998 | O1ix—O1—Nb2xviii | 135.000 |
O1vi—Ba1—O1ii | 60.793 | O1ix—O1—Mn1 | 45.000 |
O1vi—Ba1—O1i | 119.998 | O1ix—O1—Nb1 | 45.000 |
O1—Ba1—O1vi | 60.793 | O1x—O1—O1ix | 60.000 |
O1—Ba1—O1v | 90.004 | O1x—O1—Nb2xviii | 135.000 |
O1—Ba1—O1iv | 119.998 | O1x—O1—Mn1 | 45.000 |
O1—Ba1—O1iii | 119.998 | O1x—O1—Nb1 | 45.000 |
O1—Ba1—O1ii | 60.793 | O1xii—O1—O1x | 90.000 |
O1—Ba1—O1i | 90.004 | O1xii—O1—O1ix | 60.000 |
O1vii—Ba1—O1 | 119.998 | O1xii—O1—Nb2xviii | 135.000 |
O1vii—Ba1—O1vi | 90.004 | O1xii—O1—Mn1 | 45.000 |
O1vii—Ba1—O1v | 119.998 | O1xii—O1—Nb1 | 45.000 |
O1vii—Ba1—O1iv | 90.004 | O1xiii—O1—O1xii | 60.000 |
O1vii—Ba1—O1iii | 119.998 | O1xiii—O1—O1x | 60.000 |
O1vii—Ba1—O1ii | 59.205 | O1xiii—O1—O1ix | 90.000 |
O1vii—Ba1—O1i | 59.205 | O1xiii—O1—Nb2xviii | 135.000 |
O1viii—Ba1—O1vii | 60.793 | O1xiii—O1—Mn1 | 45.000 |
O1viii—Ba1—O1 | 179.028 | O1xiii—O1—Nb1 | 45.000 |
O1viii—Ba1—O1vi | 119.998 | Ba1xix—O1—O1xiii | 120.397 |
O1viii—Ba1—O1v | 90.004 | Ba1xix—O1—O1xii | 60.397 |
O1viii—Ba1—O1iv | 59.205 | Ba1xix—O1—O1x | 120.397 |
O1viii—Ba1—O1iii | 59.205 | Ba1xix—O1—O1ix | 60.397 |
O1viii—Ba1—O1ii | 119.998 | Ba1xix—O1—Nb2xviii | 89.514 |
O1viii—Ba1—O1i | 90.004 | Ba1xix—O1—Mn1 | 90.486 |
O1ix—Ba1—O1viii | 119.998 | Ba1xix—O1—Nb1 | 90.486 |
O1ix—Ba1—O1vii | 179.028 | Ba1xx—O1—Ba1xix | 179.028 |
O1ix—Ba1—O1 | 59.205 | Ba1xx—O1—O1xiii | 60.397 |
O1ix—Ba1—O1vi | 90.004 | Ba1xx—O1—O1xii | 120.397 |
O1ix—Ba1—O1v | 60.793 | Ba1xx—O1—O1x | 60.397 |
O1ix—Ba1—O1iv | 90.004 | Ba1xx—O1—O1ix | 120.397 |
O1ix—Ba1—O1iii | 60.793 | Ba1xx—O1—Nb2xviii | 89.514 |
O1ix—Ba1—O1ii | 119.998 | Ba1xx—O1—Mn1 | 90.486 |
O1ix—Ba1—O1i | 119.998 | Ba1xx—O1—Nb1 | 90.486 |
O1x—Ba1—O1ix | 59.205 | Ba1—O1—Ba1xx | 89.996 |
O1x—Ba1—O1viii | 119.998 | Ba1—O1—Ba1xix | 89.996 |
O1x—Ba1—O1vii | 119.998 | Ba1—O1—O1xiii | 120.397 |
O1x—Ba1—O1 | 59.205 | Ba1—O1—O1xii | 120.397 |
O1x—Ba1—O1vi | 119.998 | Ba1—O1—O1x | 60.397 |
O1x—Ba1—O1v | 119.998 | Ba1—O1—O1ix | 60.397 |
O1x—Ba1—O1iv | 60.793 | Ba1—O1—Nb2xviii | 89.514 |
O1x—Ba1—O1iii | 90.004 | Ba1—O1—Mn1 | 90.486 |
O1x—Ba1—O1ii | 90.004 | Ba1—O1—Nb1 | 90.486 |
O1x—Ba1—O1i | 60.793 | Ba1xxi—O1—Ba1 | 179.028 |
O1xi—Ba1—O1x | 179.028 | Ba1xxi—O1—Ba1xx | 89.996 |
O1xi—Ba1—O1ix | 119.998 | Ba1xxi—O1—Ba1xix | 89.996 |
O1xi—Ba1—O1viii | 60.793 | Ba1xxi—O1—O1xiii | 60.397 |
O1xi—Ba1—O1vii | 60.793 | Ba1xxi—O1—O1xii | 60.397 |
O1xi—Ba1—O1 | 119.998 | Ba1xxi—O1—O1x | 120.397 |
O1xi—Ba1—O1vi | 59.205 | Ba1xxi—O1—O1ix | 120.397 |
O1xi—Ba1—O1v | 59.205 | Ba1xxi—O1—Nb2xviii | 89.514 |
O1xi—Ba1—O1iv | 119.998 | Ba1xxi—O1—Mn1 | 90.486 |
O1xi—Ba1—O1iii | 90.004 | Ba1xxi—O1—Nb1 | 90.486 |
O1xi—Ba1—O1ii | 90.004 | O1xxii—O1—Ba1xxi | 59.603 |
O1xi—Ba1—O1i | 119.998 | O1xxii—O1—Ba1 | 119.603 |
O1ix—Nb1—Mn1 | O1xxii—O1—Ba1xx | 59.603 | |
O1xii—Nb1—O1ix | 90.000 | O1xxii—O1—Ba1xix | 119.603 |
O1xii—Nb1—Mn1 | O1xxii—O1—O1xiii | 90.000 | |
O1—Nb1—O1xii | 90.000 | O1xxii—O1—O1xii | 120.000 |
O1—Nb1—O1ix | 90.000 | O1xxii—O1—O1x | 120.000 |
O1—Nb1—Mn1 | O1xxii—O1—O1ix | 180.000 | |
O1x—Nb1—O1 | 90.000 | O1xxii—O1—Nb2xviii | 45.000 |
O1x—Nb1—O1xii | 180.000 | O1xxii—O1—Mn1 | 135.000 |
O1x—Nb1—O1ix | 90.000 | O1xxii—O1—Nb1 | 135.000 |
O1x—Nb1—Mn1 | O1xxiii—O1—O1xxii | 60.000 | |
O1xiii—Nb1—O1x | 90.000 | O1xxiii—O1—Ba1xxi | 59.603 |
O1xiii—Nb1—O1 | 90.000 | O1xxiii—O1—Ba1 | 119.603 |
O1xiii—Nb1—O1xii | 90.000 | O1xxiii—O1—Ba1xx | 119.603 |
O1xiii—Nb1—O1ix | 180.000 | O1xxiii—O1—Ba1xix | 59.603 |
O1xiii—Nb1—Mn1 | O1xxiii—O1—O1xiii | 120.000 | |
O1xiv—Nb1—O1xiii | 90.000 | O1xxiii—O1—O1xii | 90.000 |
O1xiv—Nb1—O1x | 90.000 | O1xxiii—O1—O1x | 180.000 |
O1xiv—Nb1—O1 | 180.000 | O1xxiii—O1—O1ix | 120.000 |
O1xiv—Nb1—O1xii | 90.000 | O1xxiii—O1—Nb2xviii | 45.000 |
O1xiv—Nb1—O1ix | 90.000 | O1xxiii—O1—Mn1 | 135.000 |
O1xiv—Nb1—Mn1 | O1xxiii—O1—Nb1 | 135.000 | |
O1ix—Mn1—Nb1 | O1vi—O1—O1xxiii | 60.000 | |
O1xii—Mn1—O1ix | 90.000 | O1vi—O1—O1xxii | 90.000 |
O1xii—Mn1—Nb1 | O1vi—O1—Ba1xxi | 119.603 | |
O1—Mn1—O1xii | 90.000 | O1vi—O1—Ba1 | 59.603 |
O1—Mn1—O1ix | 90.000 | O1vi—O1—Ba1xx | 119.603 |
O1—Mn1—Nb1 | O1vi—O1—Ba1xix | 59.603 | |
O1x—Mn1—O1 | 90.000 | O1vi—O1—O1xiii | 180.000 |
O1x—Mn1—O1xii | 180.000 | O1vi—O1—O1xii | 120.000 |
O1x—Mn1—O1ix | 90.000 | O1vi—O1—O1x | 120.000 |
O1x—Mn1—Nb1 | O1vi—O1—O1ix | 90.000 | |
O1xiii—Mn1—O1x | 90.000 | O1vi—O1—Nb2xviii | 45.000 |
O1xiii—Mn1—O1 | 90.000 | O1vi—O1—Mn1 | 135.000 |
O1xiii—Mn1—O1xii | 90.000 | O1vi—O1—Nb1 | 135.000 |
O1xiii—Mn1—O1ix | 180.000 | O1ii—O1—O1vi | 60.000 |
O1xiii—Mn1—Nb1 | O1ii—O1—O1xxiii | 90.000 | |
O1xiv—Mn1—O1xiii | 90.000 | O1ii—O1—O1xxii | 60.000 |
O1xiv—Mn1—O1x | 90.000 | O1ii—O1—Ba1xxi | 119.603 |
O1xiv—Mn1—O1 | 180.000 | O1ii—O1—Ba1 | 59.603 |
O1xiv—Mn1—O1xii | 90.000 | O1ii—O1—Ba1xx | 59.603 |
O1xiv—Mn1—O1ix | 90.000 | O1ii—O1—Ba1xix | 119.603 |
O1xiv—Mn1—Nb1 | O1ii—O1—O1xiii | 120.000 | |
O1xv—Nb2—O1vii | 180.000 | O1ii—O1—O1xii | 180.0000 (1) |
O1viii—Nb2—O1xv | 90.000 | O1ii—O1—O1x | 90.000 |
O1viii—Nb2—O1vii | 90.000 | O1ii—O1—O1ix | 120.000 |
O1xi—Nb2—O1viii | 90.000 | O1ii—O1—Nb2xviii | 45.000 |
O1xi—Nb2—O1xv | 90.000 | O1ii—O1—Mn1 | 135.000 |
O1xi—Nb2—O1vii | 90.000 | O1ii—O1—Nb1 | 135.000 |
Symmetry codes: (i) −x+1/2, −y, z+1/2; (ii) −y+1/2, −z, −x+1/2; (iii) −y, −z+1/2, −x+1/2; (iv) −y, −x+1/2, −z+1/2; (v) −x+1/2, −y+1/2, z; (vi) −y+1/2, −x+1/2, −z; (vii) −y+1/2, x, −z+1/2; (viii) x, y+1/2, z+1/2; (ix) −y, x, −z; (x) −y, −z, x; (xi) −y+1/2, −z+1/2, x; (xii) −y, −z, −x; (xiii) −y, −x, −z; (xiv) −x, −y, z; (xv) −y+1/2, −x+1, −z+1/2; (xvi) −x+1, −y+1/2, z+1/2; (xvii) −y+1/2, −z+1/2, −x+1; (xviii) x, y−1/2, z−1/2; (xix) z, y, −x; (xx) z, −x, y; (xxi) z, −x, −y; (xxii) −y+1/2, x−1/2, −z; (xxiii) −y+1/2, −z, x−1/2. |
Ba4NbMn3O12 | Z = 3 |
Mr = 999.02 | Dx = 6.209 (1) Mg m−3 |
Hexagonal, R3m | Synchrotron X-ray radiation, λ = 0.729277 Å |
a = 5.73256 (3) Å | µ = 20.22 mm−1 |
c = 28.16620 (19) Å | T = 300 K |
V = 801.60 (1) Å3 | cylinder, 1 × 0.5 mm |
SSRL beam line 2-1 diffractometer | Scan method: step |
Specimen mounting: Glass capillary | 2θmin = 8.5°, 2θmax = 84°, 2θstep = 0.005° |
Data collection mode: transmission |
x | y | z | Biso*/Beq | ||
Ba1 | 0 | 0 | 0.12960 (3) | 0.61 (9) | |
Ba2 | 0 | 0 | 0.28541 (3) | 0.61 (9) | |
Nb3 | 0 | 0 | 0 | 0.43 (8) | |
Mn1 | 0 | 0 | 0.5 | 0.43 (8) | |
Mn5 | 0 | 0 | 0.41098 (7) | 0.43 (8) | |
O1 | 0.47778 | 0.52222 | 0.12374 (16) | 0.65 (10) | |
O2 | 0.50188 | 0.49812 | 0.29246 (19) | 0.65 (10) |
Ba1—O1i | 2.8795 (2) | Mn1—Mn5xviii | 2.5074 (18) |
Ba1—O1ii | 2.8795 (2) | Mn1—Mn5 | 2.5074 (18) |
Ba1—O1iii | 2.8795 (2) | Mn5—O1xvii | 1.935 (3) |
Ba1—O1iv | 2.8795 (2) | Mn5—O1xv | 1.935 (3) |
Ba1—O1 | 2.8795 (2) | Mn5—O1xvi | 1.935 (3) |
Ba1—O1v | 2.8795 (2) | Mn5—O2x | 1.968 (3) |
Ba1—O1vi | 2.932 (4) | Mn5—O2xi | 1.968 (3) |
Ba1—O1vii | 2.932 (4) | Mn5—O2ix | 1.968 (3) |
Ba1—O1viii | 2.932 (4) | Mn5—Mn1 | 2.5074 (18) |
Ba1—O2viii | 2.987 (5) | O1—Mn1xix | 1.876 (3) |
Ba1—O2vii | 2.987 (5) | O1—Mn5xix | 1.935 (3) |
Ba1—O2vi | 2.987 (5) | O1—O1xx | 2.4842 (1) |
Ba2—O1viii | 2.842 (4) | O1—O1iii | 2.4842 (1) |
Ba2—O1vii | 2.842 (4) | O1—O1viii | 2.811 (8) |
Ba2—O1vi | 2.842 (4) | O1—O1xxi | 2.811 (8) |
Ba2—O2i | 2.8732 (5) | O1—O2xxi | 2.812 (6) |
Ba2—O2iii | 2.8732 (5) | O1—O2viii | 2.812 (6) |
Ba2—O2iv | 2.8732 (5) | O1—Ba2vii | 2.842 (4) |
Ba2—O2ii | 2.8732 (5) | O1—Ba1 | 2.8795 (2) |
Ba2—O2v | 2.8732 (5) | O1—Ba1xxii | 2.8795 (2) |
Ba2—O2 | 2.8732 (5) | O1—Ba1vii | 2.932 (4) |
Ba2—O2ix | 3.009 (5) | O2—Mn5x | 1.968 (3) |
Ba2—O2x | 3.009 (5) | O2—Nb3xxiii | 2.001 (3) |
Ba2—O2xi | 3.009 (5) | O2—O1xxi | 2.812 (6) |
Nb3—O2vii | 2.001 (3) | O2—O1viii | 2.812 (6) |
Nb3—O2vi | 2.001 (3) | O2—O2xi | 2.825 (9) |
Nb3—O2xii | 2.001 (3) | O2—O2xxiv | 2.825 (9) |
Nb3—O2xiii | 2.001 (3) | O2—O2ii | 2.8340 (1) |
Nb3—O2viii | 2.001 (3) | O2—O2xxv | 2.8340 (1) |
Nb3—O2xiv | 2.001 (3) | O2—Ba2xxii | 2.8732 (5) |
Mn1—O1ix | 1.876 (3) | O2—Ba2 | 2.8732 (5) |
Mn1—O1xv | 1.876 (3) | O2—O2iii | 2.8986 (1) |
Mn1—O1x | 1.876 (3) | O2—O2xx | 2.8986 (1) |
Mn1—O1xvi | 1.876 (3) | O2—Ba1vii | 2.987 (5) |
Mn1—O1xvii | 1.876 (3) | O2—Ba2x | 3.009 (5) |
Mn1—O1xi | 1.876 (3) | ||
O1ii—Ba1—O1i | 51.107 (4) | O1xvi—Mn5—O1xvii | 79.89 (16) |
O1iii—Ba1—O1ii | 119.674 (13) | O2x—Mn5—O1xvi | 92.18 (12) |
O1iii—Ba1—O1i | 169.02 (8) | O2x—Mn5—O1xv | 169.60 (18) |
O1iv—Ba1—O1iii | 68.674 (5) | O2x—Mn5—O1xvii | 92.18 (12) |
O1iv—Ba1—O1ii | 169.02 (8) | O2xi—Mn5—O2x | 94.85 (19) |
O1iv—Ba1—O1i | 119.674 (13) | O2xi—Mn5—O1xvi | 92.18 (12) |
O1—Ba1—O1iv | 119.674 (13) | O2xi—Mn5—O1xv | 92.18 (12) |
O1—Ba1—O1iii | 51.107 (4) | O2xi—Mn5—O1xvii | 169.60 (18) |
O1—Ba1—O1ii | 68.674 (5) | O2ix—Mn5—O2xi | 94.85 (19) |
O1—Ba1—O1i | 119.674 (13) | O2ix—Mn5—O2x | 94.85 (19) |
O1v—Ba1—O1 | 169.02 (8) | O2ix—Mn5—O1xvi | 169.60 (18) |
O1v—Ba1—O1iv | 51.107 (4) | O2ix—Mn5—O1xv | 92.18 (12) |
O1v—Ba1—O1iii | 119.674 (13) | O2ix—Mn5—O1xvii | 92.18 (12) |
O1v—Ba1—O1ii | 119.674 (13) | Mn1—Mn5—O2ix | 121.75 (14) |
O1v—Ba1—O1i | 68.674 (5) | Mn1—Mn5—O2xi | 121.75 (14) |
O1vi—Ba1—O1v | 57.86 (14) | Mn1—Mn5—O2x | 121.75 (14) |
O1vi—Ba1—O1 | 124.82 (4) | Mn1—Mn5—O1xvi | 47.85 (11) |
O1vi—Ba1—O1iv | 57.86 (14) | Mn1—Mn5—O1xv | 47.85 (11) |
O1vi—Ba1—O1iii | 95.34 (7) | Mn1—Mn5—O1xvii | 47.85 (11) |
O1vi—Ba1—O1ii | 124.82 (4) | Mn5xix—O1—Mn1xix | 82.28 (4) |
O1vi—Ba1—O1i | 95.34 (7) | O1xx—O1—Mn5xix | 50.06 (8) |
O1vii—Ba1—O1vi | 67.29 (9) | O1xx—O1—Mn1xix | 48.54 (8) |
O1vii—Ba1—O1v | 95.34 (7) | O1iii—O1—O1xx | 60.000 |
O1vii—Ba1—O1 | 95.34 (7) | O1iii—O1—Mn5xix | 50.06 (8) |
O1vii—Ba1—O1iv | 124.82 (4) | O1iii—O1—Mn1xix | 48.54 (8) |
O1vii—Ba1—O1iii | 124.82 (4) | O1viii—O1—O1iii | 63.78 (8) |
O1vii—Ba1—O1ii | 57.86 (14) | O1viii—O1—O1xx | 90.000 |
O1vii—Ba1—O1i | 57.86 (14) | O1viii—O1—Mn5xix | 112.84 (4) |
O1viii—Ba1—O1vii | 67.29 (9) | O1viii—O1—Mn1xix | 41.46 (8) |
O1viii—Ba1—O1vi | 67.29 (9) | O1xxi—O1—O1viii | 52.44 (17) |
O1viii—Ba1—O1v | 124.82 (4) | O1xxi—O1—O1iii | 90.000 |
O1viii—Ba1—O1 | 57.86 (14) | O1xxi—O1—O1xx | 63.78 (8) |
O1viii—Ba1—O1iv | 95.34 (7) | O1xxi—O1—Mn5xix | 112.84 (4) |
O1viii—Ba1—O1iii | 57.86 (14) | O1xxi—O1—Mn1xix | 41.46 (8) |
O1viii—Ba1—O1ii | 95.34 (7) | O2xxi—O1—O1xxi | 115.60 (8) |
O1viii—Ba1—O1i | 124.82 (4) | O2xxi—O1—O1viii | 152.56 (3) |
O2viii—Ba1—O1viii | 107.01 (8) | O2xxi—O1—O1iii | 94.227 (9) |
O2viii—Ba1—O1vii | 144.91 (4) | O2xxi—O1—O1xx | 63.78 (6) |
O2viii—Ba1—O1vi | 144.91 (4) | O2xxi—O1—Mn5xix | 44.39 (8) |
O2viii—Ba1—O1v | 113.78 (10) | O2xxi—O1—Mn1xix | 111.88 (7) |
O2viii—Ba1—O1 | 57.24 (10) | O2viii—O1—O2xxi | 62.06 (14) |
O2viii—Ba1—O1iv | 89.66 (8) | O2viii—O1—O1xxi | 152.56 (3) |
O2viii—Ba1—O1iii | 57.24 (10) | O2viii—O1—O1viii | 115.60 (8) |
O2viii—Ba1—O1ii | 89.66 (8) | O2viii—O1—O1iii | 63.78 (6) |
O2viii—Ba1—O1i | 113.78 (10) | O2viii—O1—O1xx | 94.227 (9) |
O2vii—Ba1—O2viii | 56.64 (9) | O2viii—O1—Mn5xix | 44.39 (8) |
O2vii—Ba1—O1viii | 144.91 (4) | O2viii—O1—Mn1xix | 111.88 (7) |
O2vii—Ba1—O1vii | 107.01 (8) | Ba2vii—O1—O2viii | 61.09 (10) |
O2vii—Ba1—O1vi | 144.91 (4) | Ba2vii—O1—O2xxi | 61.09 (10) |
O2vii—Ba1—O1v | 89.66 (8) | Ba2vii—O1—O1xxi | 144.544 (16) |
O2vii—Ba1—O1 | 89.66 (8) | Ba2vii—O1—O1viii | 144.544 (16) |
O2vii—Ba1—O1iv | 113.78 (10) | Ba2vii—O1—O1iii | 124.85 (5) |
O2vii—Ba1—O1iii | 113.78 (10) | Ba2vii—O1—O1xx | 124.85 (5) |
O2vii—Ba1—O1ii | 57.24 (10) | Ba2vii—O1—Mn5xix | 89.14 (16) |
O2vii—Ba1—O1i | 57.24 (10) | Ba2vii—O1—Mn1xix | 171.42 (17) |
O2vi—Ba1—O2vii | 56.64 (9) | Ba1—O1—Ba2vii | 89.57 (6) |
O2vi—Ba1—O2viii | 56.64 (9) | Ba1—O1—O2viii | 63.30 (7) |
O2vi—Ba1—O1viii | 144.91 (4) | Ba1—O1—O2xxi | 125.24 (15) |
O2vi—Ba1—O1vii | 144.91 (4) | Ba1—O1—O1xxi | 114.20 (18) |
O2vi—Ba1—O1vi | 107.01 (8) | Ba1—O1—O1viii | 61.997 (16) |
O2vi—Ba1—O1v | 57.24 (10) | Ba1—O1—O1iii | 64.4466 (18) |
O2vi—Ba1—O1 | 113.78 (10) | Ba1—O1—O1xx | 124.337 (3) |
O2vi—Ba1—O1iv | 57.24 (10) | Ba1—O1—Mn5xix | 95.47 (6) |
O2vi—Ba1—O1iii | 89.66 (8) | Ba1—O1—Mn1xix | 91.24 (7) |
O2vi—Ba1—O1ii | 113.78 (10) | Ba1xxii—O1—Ba1 | 169.02 (8) |
O2vi—Ba1—O1i | 89.66 (8) | Ba1xxii—O1—Ba2vii | 89.57 (6) |
O1vii—Ba2—O1viii | 69.71 (10) | Ba1xxii—O1—O2viii | 125.24 (15) |
O1vi—Ba2—O1vii | 69.71 (10) | Ba1xxii—O1—O2xxi | 63.30 (7) |
O1vi—Ba2—O1viii | 69.71 (10) | Ba1xxii—O1—O1xxi | 61.997 (16) |
O2i—Ba2—O1vi | 92.73 (8) | Ba1xxii—O1—O1viii | 114.20 (18) |
O2i—Ba2—O1vii | 58.93 (11) | Ba1xxii—O1—O1iii | 124.337 (3) |
O2i—Ba2—O1viii | 128.62 (11) | Ba1xxii—O1—O1xx | 64.4466 (18) |
O2iii—Ba2—O2i | 172.0 (2) | Ba1xxii—O1—Mn5xix | 95.47 (6) |
O2iii—Ba2—O1vi | 92.73 (8) | Ba1xxii—O1—Mn1xix | 91.24 (7) |
O2iii—Ba2—O1vii | 128.62 (11) | Ba1vii—O1—Ba1xxii | 84.66 (7) |
O2iii—Ba2—O1viii | 58.93 (11) | Ba1vii—O1—Ba1 | 84.66 (7) |
O2iv—Ba2—O2iii | 59.098 (11) | Ba1vii—O1—Ba2vii | 98.934 (14) |
O2iv—Ba2—O2i | 119.53 (3) | Ba1vii—O1—O2viii | 140.71 (3) |
O2iv—Ba2—O1vi | 58.93 (11) | Ba1vii—O1—O2xxi | 140.71 (3) |
O2iv—Ba2—O1vii | 128.62 (11) | Ba1vii—O1—O1xxi | 60.14 (13) |
O2iv—Ba2—O1viii | 92.73 (8) | Ba1vii—O1—O1viii | 60.14 (13) |
O2ii—Ba2—O2iv | 172.0 (2) | Ba1vii—O1—O1iii | 123.65 (5) |
O2ii—Ba2—O2iii | 119.53 (3) | Ba1vii—O1—O1xx | 123.65 (5) |
O2ii—Ba2—O2i | 60.586 (11) | Ba1vii—O1—Mn5xix | 171.93 (16) |
O2ii—Ba2—O1vi | 128.62 (11) | Ba1vii—O1—Mn1xix | 89.64 (17) |
O2ii—Ba2—O1vii | 58.93 (11) | Nb3xxiii—O2—Mn5x | 176.62 (11) |
O2ii—Ba2—O1viii | 92.73 (8) | O1xxi—O2—Nb3xxiii | 139.11 (11) |
O2v—Ba2—O2ii | 119.53 (3) | O1xxi—O2—Mn5x | 43.44 (10) |
O2v—Ba2—O2iv | 60.586 (11) | O1viii—O2—O1xxi | 52.43 (12) |
O2v—Ba2—O2iii | 119.53 (3) | O1viii—O2—Nb3xxiii | 139.11 (11) |
O2v—Ba2—O2i | 59.098 (11) | O1viii—O2—Mn5x | 43.44 (10) |
O2v—Ba2—O1vi | 58.93 (11) | O2xi—O2—O1viii | 123.61 (7) |
O2v—Ba2—O1vii | 92.73 (8) | O2xi—O2—O1xxi | 175.43 (12) |
O2v—Ba2—O1viii | 128.62 (11) | O2xi—O2—Nb3xxiii | 45.09 (9) |
O2—Ba2—O2v | 172.0 (2) | O2xi—O2—Mn5x | 132.47 (10) |
O2—Ba2—O2ii | 59.098 (11) | O2xxiv—O2—O2xi | 60.2 (2) |
O2—Ba2—O2iv | 119.53 (3) | O2xxiv—O2—O1viii | 175.43 (12) |
O2—Ba2—O2iii | 60.586 (11) | O2xxiv—O2—O1xxi | 123.61 (7) |
O2—Ba2—O2i | 119.53 (3) | O2xxiv—O2—Nb3xxiii | 45.09 (9) |
O2—Ba2—O1vi | 128.62 (11) | O2xxiv—O2—Mn5x | 132.47 (10) |
O2—Ba2—O1vii | 92.73 (8) | O2ii—O2—O2xxiv | 90.000 |
O2—Ba2—O1viii | 58.93 (11) | O2ii—O2—O2xi | 59.89 (11) |
O2ix—Ba2—O2 | 114.91 (6) | O2ii—O2—O1viii | 94.227 (9) |
O2ix—Ba2—O2v | 57.34 (15) | O2ii—O2—O1xxi | 121.03 (7) |
O2ix—Ba2—O2ii | 86.91 (9) | O2ii—O2—Nb3xxiii | 44.91 (9) |
O2ix—Ba2—O2iv | 86.91 (9) | O2ii—O2—Mn5x | 137.43 (10) |
O2ix—Ba2—O2iii | 114.91 (6) | O2xxv—O2—O2ii | 60.000 |
O2ix—Ba2—O2i | 57.34 (15) | O2xxv—O2—O2xxiv | 59.89 (11) |
O2ix—Ba2—O1vi | 116.17 (7) | O2xxv—O2—O2xi | 90.000 |
O2ix—Ba2—O1vii | 116.17 (7) | O2xxv—O2—O1viii | 121.03 (7) |
O2ix—Ba2—O1viii | 172.49 (9) | O2xxv—O2—O1xxi | 94.227 (9) |
O2x—Ba2—O2ix | 57.58 (10) | O2xxv—O2—Nb3xxiii | 44.91 (9) |
O2x—Ba2—O2 | 86.91 (9) | O2xxv—O2—Mn5x | 137.43 (10) |
O2x—Ba2—O2v | 86.91 (9) | Ba2xxii—O2—O2xxv | 60.451 (5) |
O2x—Ba2—O2ii | 114.91 (6) | Ba2xxii—O2—O2ii | 120.293 (5) |
O2x—Ba2—O2iv | 57.34 (15) | Ba2xxii—O2—O2xxiv | 63.755 (18) |
O2x—Ba2—O2iii | 57.34 (15) | Ba2xxii—O2—O2xi | 124.0 (2) |
O2x—Ba2—O2i | 114.91 (6) | Ba2xxii—O2—O1viii | 112.40 (15) |
O2x—Ba2—O1vi | 116.17 (7) | Ba2xxii—O2—O1xxi | 59.98 (7) |
O2x—Ba2—O1vii | 172.49 (9) | Ba2xxii—O2—Nb3xxiii | 92.58 (5) |
O2x—Ba2—O1viii | 116.17 (7) | Ba2xxii—O2—Mn5x | 87.60 (7) |
O2xi—Ba2—O2x | 57.58 (10) | Ba2—O2—Ba2xxii | 172.0 (2) |
O2xi—Ba2—O2ix | 57.58 (10) | Ba2—O2—O2xxv | 120.293 (5) |
O2xi—Ba2—O2 | 57.34 (15) | Ba2—O2—O2ii | 60.451 (5) |
O2xi—Ba2—O2v | 114.91 (6) | Ba2—O2—O2xxiv | 124.0 (2) |
O2xi—Ba2—O2ii | 57.34 (15) | Ba2—O2—O2xi | 63.755 (18) |
O2xi—Ba2—O2iv | 114.91 (6) | Ba2—O2—O1viii | 59.98 (7) |
O2xi—Ba2—O2iii | 86.91 (9) | Ba2—O2—O1xxi | 112.40 (15) |
O2xi—Ba2—O2i | 86.91 (9) | Ba2—O2—Nb3xxiii | 92.58 (5) |
O2xi—Ba2—O1vi | 172.49 (9) | Ba2—O2—Mn5x | 87.60 (7) |
O2xi—Ba2—O1vii | 116.17 (7) | O2iii—O2—Ba2 | 59.707 (5) |
O2xi—Ba2—O1viii | 116.17 (7) | O2iii—O2—Ba2xxii | 119.549 (5) |
O2vi—Nb3—O2vii | 90.19 (18) | O2iii—O2—O2xxv | 180.000 |
O2xii—Nb3—O2vi | 89.81 (18) | O2iii—O2—O2ii | 120.000 |
O2xii—Nb3—O2vii | 180.000 | O2iii—O2—O2xxiv | 120.11 (11) |
O2xiii—Nb3—O2xii | 90.19 (18) | O2iii—O2—O2xi | 90.000 |
O2xiii—Nb3—O2vi | 180.000 | O2iii—O2—O1viii | 58.97 (7) |
O2xiii—Nb3—O2vii | 89.81 (18) | O2iii—O2—O1xxi | 85.773 (9) |
O2viii—Nb3—O2xiii | 89.81 (18) | O2iii—O2—Nb3xxiii | 135.09 (9) |
O2viii—Nb3—O2xii | 89.81 (18) | O2iii—O2—Mn5x | 42.57 (10) |
O2viii—Nb3—O2vi | 90.19 (18) | O2xx—O2—O2iii | 60.000 |
O2viii—Nb3—O2vii | 90.19 (18) | O2xx—O2—Ba2 | 119.549 (5) |
O2xiv—Nb3—O2viii | 180.0000 (1) | O2xx—O2—Ba2xxii | 59.707 (5) |
O2xiv—Nb3—O2xiii | 90.19 (18) | O2xx—O2—O2xxv | 120.000 |
O2xiv—Nb3—O2xii | 90.19 (18) | O2xx—O2—O2ii | 180.000 |
O2xiv—Nb3—O2vi | 89.81 (18) | O2xx—O2—O2xxiv | 90.000 |
O2xiv—Nb3—O2vii | 89.81 (18) | O2xx—O2—O2xi | 120.11 (11) |
O1xv—Mn1—O1ix | 97.07 (16) | O2xx—O2—O1viii | 85.773 (9) |
O1x—Mn1—O1xv | 180.0000 (1) | O2xx—O2—O1xxi | 58.97 (7) |
O1x—Mn1—O1ix | 82.93 (16) | O2xx—O2—Nb3xxiii | 135.09 (9) |
O1xvi—Mn1—O1x | 97.07 (16) | O2xx—O2—Mn5x | 42.57 (10) |
O1xvi—Mn1—O1xv | 82.93 (16) | Ba1vii—O2—O2xx | 118.32 (5) |
O1xvi—Mn1—O1ix | 180.000 | Ba1vii—O2—O2iii | 118.32 (5) |
O1xvii—Mn1—O1xvi | 82.93 (16) | Ba1vii—O2—Ba2 | 86.89 (10) |
O1xvii—Mn1—O1x | 97.07 (16) | Ba1vii—O2—Ba2xxii | 86.89 (10) |
O1xvii—Mn1—O1xv | 82.93 (16) | Ba1vii—O2—O2xxv | 61.68 (5) |
O1xvii—Mn1—O1ix | 97.07 (16) | Ba1vii—O2—O2ii | 61.68 (5) |
O1xi—Mn1—O1xvii | 180.0000 (1) | Ba1vii—O2—O2xxiv | 121.56 (7) |
O1xi—Mn1—O1xvi | 97.07 (16) | Ba1vii—O2—O2xi | 121.56 (7) |
O1xi—Mn1—O1x | 82.93 (16) | Ba1vii—O2—O1viii | 59.46 (11) |
O1xi—Mn1—O1xv | 97.07 (16) | Ba1vii—O2—O1xxi | 59.46 (11) |
O1xi—Mn1—O1ix | 82.93 (16) | Ba1vii—O2—Nb3xxiii | 91.92 (8) |
Mn5xviii—Mn1—O1xi | 49.87 (11) | Ba1vii—O2—Mn5x | 91.46 (19) |
Mn5xviii—Mn1—O1xvii | 130.13 (11) | Ba2x—O2—Ba1vii | 179.43 (12) |
Mn5xviii—Mn1—O1xvi | 130.13 (11) | Ba2x—O2—O2xx | 61.21 (5) |
Mn5xviii—Mn1—O1x | 49.87 (11) | Ba2x—O2—O2iii | 61.21 (5) |
Mn5xviii—Mn1—O1xv | 130.13 (11) | Ba2x—O2—Ba2 | 93.09 (9) |
Mn5xviii—Mn1—O1ix | 49.87 (11) | Ba2x—O2—Ba2xxii | 93.09 (9) |
Mn5—Mn1—Mn5xviii | 180.000 | Ba2x—O2—O2xxv | 118.79 (5) |
Mn5—Mn1—O1xi | 130.13 (11) | Ba2x—O2—O2ii | 118.79 (5) |
Mn5—Mn1—O1xvii | 49.87 (11) | Ba2x—O2—O2xxiv | 58.91 (16) |
Mn5—Mn1—O1xvi | 49.87 (11) | Ba2x—O2—O2xi | 58.91 (16) |
Mn5—Mn1—O1x | 130.13 (11) | Ba2x—O2—O1viii | 120.05 (4) |
Mn5—Mn1—O1xv | 49.87 (11) | Ba2x—O2—O1xxi | 120.05 (4) |
Mn5—Mn1—O1ix | 130.13 (11) | Ba2x—O2—Nb3xxiii | 88.65 (19) |
O1xv—Mn5—O1xvii | 79.89 (16) | Ba2x—O2—Mn5x | 87.97 (8) |
O1xvi—Mn5—O1xv | 79.89 (16) |
Symmetry codes: (i) −x+y, −x, z; (ii) −y+1, x−y, z; (iii) −x+y, −x+1, z; (iv) −y, x−y, z; (v) x−1, y−1, z; (vi) x−y−1/3, −y+1/3, −z+1/3; (vii) −x+2/3, −y+1/3, −z+1/3; (viii) y−1/3, −x+y+1/3, −z+1/3; (ix) y−2/3, −x+y−1/3, −z+2/3; (x) −x+1/3, −y+2/3, −z+2/3; (xi) x−y+1/3, −y+2/3, −z+2/3; (xii) x−2/3, y−1/3, z−1/3; (xiii) −x+y+1/3, −x+2/3, z−1/3; (xiv) −y+1/3, x−y−1/3, z−1/3; (xv) x−1/3, y−2/3, z+1/3; (xvi) −y+2/3, x−y+1/3, z+1/3; (xvii) −x+y−1/3, −x+1/3, z+1/3; (xviii) −x, −y, −z+1; (xix) x+1/3, y+2/3, z−1/3; (xx) −y+1, x−y+1, z; (xxi) x−y+2/3, −y+4/3, −z+1/3; (xxii) x+1, y+1, z; (xxiii) x+2/3, y+1/3, z+1/3; (xxiv) y+1/3, −x+y+2/3, −z+2/3; (xxv) −x+y+1, −x+1, z. |
BaNb0.5Mn0.5O3 | V = 68.80 (1) Å3 |
Mr = 259.25 | Z = 1 |
Cubic, Pm3m | Dx = 6.258 (1) Mg m−3 |
a = 4.09752 (4) Å | T = 300 K |
x | y | z | Biso*/Beq | Occ. (<1) | |
Ba1 | 0 | 0 | 0 | 0.58 (9) | |
Mn1 | 0.5 | 0.5 | 0.5 | 0.58 (9) | 0.5 |
Nb1 | 0.5 | 0.5 | 0.5 | 0.58 (9) | 0.5 |
O1 | 0.5 | 0.5 | 0 | 0.58 (9) |
Ba1—O1i | 2.8974 (1) | Nb1—O1xiii | 2.0488 (1) |
Ba1—O1ii | 2.8974 (1) | Nb1—O1viii | 2.0488 (1) |
Ba1—O1iii | 2.8974 (1) | Nb1—O1 | 2.0488 (1) |
Ba1—O1iv | 2.8974 (1) | Nb1—O1xiv | 2.0488 (1) |
Ba1—O1v | 2.8974 (1) | Nb1—O1vii | 2.0488 (1) |
Ba1—O1vi | 2.8974 (1) | O1—Mn1 | 2.0488 (1) |
Ba1—O1vii | 2.8974 (1) | O1—Nb1 | 2.0488 (1) |
Ba1—O1viii | 2.8974 (1) | O1—Nb1xv | 2.0488 (1) |
Ba1—O1 | 2.8974 (1) | O1—Mn1xv | 2.0488 (1) |
Ba1—O1ix | 2.8974 (1) | O1—Ba1xvi | 2.8974 (1) |
Ba1—O1x | 2.8974 (1) | O1—Ba1xvii | 2.8974 (1) |
Ba1—O1xi | 2.8974 (1) | O1—O1viii | 2.8974 (1) |
Mn1—Nb1 | 0.00000 | O1—O1xviii | 2.8974 (1) |
Mn1—O1xii | 2.0488 (1) | O1—O1xix | 2.8974 (1) |
Mn1—O1xiii | 2.0488 (1) | O1—O1vii | 2.8974 (1) |
Mn1—O1viii | 2.0488 (1) | O1—Ba1xx | 2.8974 (1) |
Mn1—O1 | 2.0488 (1) | O1—O1xii | 2.8974 (1) |
Mn1—O1xiv | 2.0488 (1) | O1—O1xiii | 2.8974 (1) |
Mn1—O1vii | 2.0488 (1) | O1—O1ii | 2.8974 (1) |
Nb1—Mn1 | 0.00000 | O1—O1iv | 2.8974 (1) |
Nb1—O1xii | 2.0488 (1) | O1—Ba1 | 2.8974 (1) |
O1ii—Ba1—O1i | 120.000 | Ba1xvi—O1—Mn1xv | 90.000 |
O1iii—Ba1—O1ii | 60.000 | Ba1xvi—O1—Nb1xv | 90.000 |
O1iii—Ba1—O1i | 180.000 | Ba1xvi—O1—Nb1 | 90.000 |
O1iv—Ba1—O1iii | 120.000 | Ba1xvi—O1—Mn1 | 90.000 |
O1iv—Ba1—O1ii | 60.000 | Ba1xvii—O1—Ba1xvi | 180.000 |
O1iv—Ba1—O1i | 60.000 | Ba1xvii—O1—Mn1xv | 90.000 |
O1v—Ba1—O1iv | 180.000 | Ba1xvii—O1—Nb1xv | 90.000 |
O1v—Ba1—O1iii | 60.000 | Ba1xvii—O1—Nb1 | 90.000 |
O1v—Ba1—O1ii | 120.000 | Ba1xvii—O1—Mn1 | 90.000 |
O1v—Ba1—O1i | 120.000 | O1viii—O1—Ba1xvii | 120.000 |
O1vi—Ba1—O1v | 60.000 | O1viii—O1—Ba1xvi | 60.000 |
O1vi—Ba1—O1iv | 120.000 | O1viii—O1—Mn1xv | 135.000 |
O1vi—Ba1—O1iii | 120.000 | O1viii—O1—Nb1xv | 135.000 |
O1vi—Ba1—O1ii | 180.0000 (1) | O1viii—O1—Nb1 | 45.000 |
O1vi—Ba1—O1i | 60.000 | O1viii—O1—Mn1 | 45.000 |
O1vii—Ba1—O1vi | 60.000 | O1xviii—O1—O1viii | 180.000 |
O1vii—Ba1—O1v | 90.000 | O1xviii—O1—Ba1xvii | 60.000 |
O1vii—Ba1—O1iv | 90.000 | O1xviii—O1—Ba1xvi | 120.000 |
O1vii—Ba1—O1iii | 120.000 | O1xviii—O1—Mn1xv | 45.000 |
O1vii—Ba1—O1ii | 120.000 | O1xviii—O1—Nb1xv | 45.000 |
O1vii—Ba1—O1i | 60.000 | O1xviii—O1—Nb1 | 135.000 |
O1viii—Ba1—O1vii | 60.000 | O1xviii—O1—Mn1 | 135.000 |
O1viii—Ba1—O1vi | 90.000 | O1xix—O1—O1xviii | 60.000 |
O1viii—Ba1—O1v | 60.000 | O1xix—O1—O1viii | 120.000 |
O1viii—Ba1—O1iv | 120.000 | O1xix—O1—Ba1xvii | 120.000 |
O1viii—Ba1—O1iii | 60.000 | O1xix—O1—Ba1xvi | 60.000 |
O1viii—Ba1—O1ii | 90.000 | O1xix—O1—Mn1xv | 45.000 |
O1viii—Ba1—O1i | 120.000 | O1xix—O1—Nb1xv | 45.000 |
O1—Ba1—O1viii | 60.000 | O1xix—O1—Nb1 | 135.000 |
O1—Ba1—O1vii | 60.000 | O1xix—O1—Mn1 | 135.000 |
O1—Ba1—O1vi | 120.000 | O1vii—O1—O1xix | 180.0000 (1) |
O1—Ba1—O1v | 120.000 | O1vii—O1—O1xviii | 120.000 |
O1—Ba1—O1iv | 60.000 | O1vii—O1—O1viii | 60.000 |
O1—Ba1—O1iii | 90.000 | O1vii—O1—Ba1xvii | 60.000 |
O1—Ba1—O1ii | 60.000 | O1vii—O1—Ba1xvi | 120.000 |
O1—Ba1—O1i | 90.000 | O1vii—O1—Mn1xv | 135.000 |
O1ix—Ba1—O1 | 120.000 | O1vii—O1—Nb1xv | 135.000 |
O1ix—Ba1—O1viii | 120.000 | O1vii—O1—Nb1 | 45.000 |
O1ix—Ba1—O1vii | 180.0000 (1) | O1vii—O1—Mn1 | 45.000 |
O1ix—Ba1—O1vi | 120.000 | Ba1xx—O1—O1vii | 120.000 |
O1ix—Ba1—O1v | 90.000 | Ba1xx—O1—O1xix | 60.000 |
O1ix—Ba1—O1iv | 90.000 | Ba1xx—O1—O1xviii | 60.000 |
O1ix—Ba1—O1iii | 60.000 | Ba1xx—O1—O1viii | 120.000 |
O1ix—Ba1—O1ii | 60.000 | Ba1xx—O1—Ba1xvii | 90.000 |
O1ix—Ba1—O1i | 120.000 | Ba1xx—O1—Ba1xvi | 90.000 |
O1x—Ba1—O1ix | 60.000 | Ba1xx—O1—Mn1xv | 90.000 |
O1x—Ba1—O1 | 120.000 | Ba1xx—O1—Nb1xv | 90.000 |
O1x—Ba1—O1viii | 180.000 | Ba1xx—O1—Nb1 | 90.000 |
O1x—Ba1—O1vii | 120.000 | Ba1xx—O1—Mn1 | 90.000 |
O1x—Ba1—O1vi | 90.000 | O1xii—O1—Ba1xx | 60.000 |
O1x—Ba1—O1v | 120.000 | O1xii—O1—O1vii | 60.000 |
O1x—Ba1—O1iv | 60.000 | O1xii—O1—O1xix | 120.000 |
O1x—Ba1—O1iii | 120.000 | O1xii—O1—O1xviii | 90.000 |
O1x—Ba1—O1ii | 90.000 | O1xii—O1—O1viii | 90.000 |
O1x—Ba1—O1i | 60.000 | O1xii—O1—Ba1xvii | 60.000 |
O1xi—Ba1—O1x | 60.000 | O1xii—O1—Ba1xvi | 120.000 |
O1xi—Ba1—O1ix | 60.000 | O1xii—O1—Mn1xv | 135.000 |
O1xi—Ba1—O1 | 180.000 | O1xii—O1—Nb1xv | 135.000 |
O1xi—Ba1—O1viii | 120.000 | O1xii—O1—Nb1 | 45.000 |
O1xi—Ba1—O1vii | 120.000 | O1xii—O1—Mn1 | 45.000 |
O1xi—Ba1—O1vi | 60.000 | O1xiii—O1—O1xii | 60.000 |
O1xi—Ba1—O1v | 60.000 | O1xiii—O1—Ba1xx | 60.000 |
O1xi—Ba1—O1iv | 120.000 | O1xiii—O1—O1vii | 90.000 |
O1xi—Ba1—O1iii | 90.000 | O1xiii—O1—O1xix | 90.000 |
O1xi—Ba1—O1ii | 120.000 | O1xiii—O1—O1xviii | 120.000 |
O1xi—Ba1—O1i | 90.000 | O1xiii—O1—O1viii | 60.000 |
O1xii—Mn1—Nb1 | O1xiii—O1—Ba1xvii | 120.000 | |
O1xiii—Mn1—O1xii | 90.000 | O1xiii—O1—Ba1xvi | 60.000 |
O1xiii—Mn1—Nb1 | O1xiii—O1—Mn1xv | 135.000 | |
O1viii—Mn1—O1xiii | 90.000 | O1xiii—O1—Nb1xv | 135.000 |
O1viii—Mn1—O1xii | 180.000 | O1xiii—O1—Nb1 | 45.000 |
O1viii—Mn1—Nb1 | O1xiii—O1—Mn1 | 45.000 | |
O1—Mn1—O1viii | 90.000 | O1ii—O1—O1xiii | 120.000 |
O1—Mn1—O1xiii | 90.000 | O1ii—O1—O1xii | 180.000 |
O1—Mn1—O1xii | 90.000 | O1ii—O1—Ba1xx | 120.000 |
O1—Mn1—Nb1 | O1ii—O1—O1vii | 120.000 | |
O1xiv—Mn1—O1 | 180.000 | O1ii—O1—O1xix | 60.000 |
O1xiv—Mn1—O1viii | 90.000 | O1ii—O1—O1xviii | 90.000 |
O1xiv—Mn1—O1xiii | 90.000 | O1ii—O1—O1viii | 90.000 |
O1xiv—Mn1—O1xii | 90.000 | O1ii—O1—Ba1xvii | 120.000 |
O1xiv—Mn1—Nb1 | O1ii—O1—Ba1xvi | 60.000 | |
O1vii—Mn1—O1xiv | 90.000 | O1ii—O1—Mn1xv | 45.000 |
O1vii—Mn1—O1 | 90.000 | O1ii—O1—Nb1xv | 45.000 |
O1vii—Mn1—O1viii | 90.000 | O1ii—O1—Nb1 | 135.000 |
O1vii—Mn1—O1xiii | 180.000 | O1ii—O1—Mn1 | 135.000 |
O1vii—Mn1—O1xii | 90.000 | O1iv—O1—O1ii | 60.000 |
O1vii—Mn1—Nb1 | O1iv—O1—O1xiii | 180.000 | |
O1xii—Nb1—Mn1 | O1iv—O1—O1xii | 120.000 | |
O1xiii—Nb1—O1xii | 90.000 | O1iv—O1—Ba1xx | 120.000 |
O1xiii—Nb1—Mn1 | O1iv—O1—O1vii | 90.000 | |
O1viii—Nb1—O1xiii | 90.000 | O1iv—O1—O1xix | 90.000 |
O1viii—Nb1—O1xii | 180.000 | O1iv—O1—O1xviii | 60.000 |
O1viii—Nb1—Mn1 | O1iv—O1—O1viii | 120.000 | |
O1—Nb1—O1viii | 90.000 | O1iv—O1—Ba1xvii | 60.000 |
O1—Nb1—O1xiii | 90.000 | O1iv—O1—Ba1xvi | 120.000 |
O1—Nb1—O1xii | 90.000 | O1iv—O1—Mn1xv | 45.000 |
O1—Nb1—Mn1 | O1iv—O1—Nb1xv | 45.000 | |
O1xiv—Nb1—O1 | 180.000 | O1iv—O1—Nb1 | 135.000 |
O1xiv—Nb1—O1viii | 90.000 | O1iv—O1—Mn1 | 135.000 |
O1xiv—Nb1—O1xiii | 90.000 | Ba1—O1—O1iv | 60.000 |
O1xiv—Nb1—O1xii | 90.000 | Ba1—O1—O1ii | 60.000 |
O1xiv—Nb1—Mn1 | Ba1—O1—O1xiii | 120.000 | |
O1vii—Nb1—O1xiv | 90.000 | Ba1—O1—O1xii | 120.000 |
O1vii—Nb1—O1 | 90.000 | Ba1—O1—Ba1xx | 180.000 |
O1vii—Nb1—O1viii | 90.000 | Ba1—O1—O1vii | 60.000 |
O1vii—Nb1—O1xiii | 180.000 | Ba1—O1—O1xix | 120.000 |
O1vii—Nb1—O1xii | 90.000 | Ba1—O1—O1xviii | 120.000 |
O1vii—Nb1—Mn1 | Ba1—O1—O1viii | 60.000 | |
Nb1—O1—Mn1 | 0.000 | Ba1—O1—Ba1xvii | 90.000 |
Nb1xv—O1—Nb1 | 180.000 | Ba1—O1—Ba1xvi | 90.000 |
Nb1xv—O1—Mn1 | 180.000 | Ba1—O1—Mn1xv | 90.000 |
Mn1xv—O1—Nb1xv | 0.000 | Ba1—O1—Nb1xv | 90.000 |
Mn1xv—O1—Nb1 | 180.000 | Ba1—O1—Nb1 | 90.000 |
Mn1xv—O1—Mn1 | 180.000 | Ba1—O1—Mn1 | 90.000 |
Symmetry codes: (i) x−1, y, z; (ii) −x+1, −z, −y; (iii) x, y−1, z; (iv) −z, −x+1, −y; (v) −z, −x, −y+1; (vi) −x, −z, −y+1; (vii) −z, −x+1, −y+1; (viii) −x+1, −z, −y+1; (ix) −z, −x, −y; (x) −x, −z, −y; (xi) x−1, y−1, z; (xii) −x+1, −z+1, −y+1; (xiii) −z+1, −x+1, −y+1; (xiv) x, y, z+1; (xv) x, y, z−1; (xvi) x+1, y, z; (xvii) x, y+1, z; (xviii) −x+1, −z+1, −y; (xix) −z+1, −x+1, −y; (xx) x+1, y+1, z. |
Ba5Nb1.25Mn3.75O15 | V = 668.77 (13) Å3 |
Mr = 1440.77 | Z = 1 |
Hexagonal, P63/mmc | Dx = 7.155 (1) Mg m−3 |
a = 5.7331 (4) Å | T = 300 K |
c = 23.494 (3) Å |
x | y | z | Biso*/Beq | Occ. (<1) | |
Ba1 | 0.666667 | 0.333333 | 0.25 | 0.150018 | |
Ba2 | 0.666667 | 0.333333 | 0.4384 | 0.150018 | |
Ba3 | 0 | 0 | 0.3422 | 0.150018 | |
Nb4 | 0 | 0 | 0.5 | 0.157914 | |
Mn1 | 0.333333 | 0.666667 | 0.3008 | 0.292140 | |
Mn2 | 0.333333 | 0.666667 | 0.4046 | 0.292140 | 0.875 |
Nb7 | 0.333333 | 0.666667 | 0.4046 | 0.292140 | 0.125 |
O1 | 0.1764 | 0.8075 | 0.25 | 0.600072 | 0.5 |
O2 | 0.1773 | 0.3545 | 0.4467 | 0.600072 | |
O3 | 0.4817 | 0.9631 | 0.351 | 0.497428 |
Ba1—O1i | 2.8259 (2) | Mn2—Nb7 | 0.00000 |
Ba1—O1ii | 2.8259 (2) | Mn2—O2 | 1.8386 (1) |
Ba1—O1iii | 2.8259 (2) | Mn2—O2xiv | 1.8386 (1) |
Ba1—O1iv | 2.8259 (2) | Mn2—O2xxv | 1.8386 (1) |
Ba1—O1v | 2.8259 (2) | Mn2—O2xv | 1.8386 (1) |
Ba1—O1vi | 2.8259 (2) | Mn2—O2xxiv | 1.8386 (1) |
Ba1—O1vii | 2.9181 (2) | Mn2—O2xix | 1.8386 (1) |
Ba1—O1viii | 2.9181 (2) | Mn2—O3 | 1.9370 (1) |
Ba1—O1ix | 2.9181 (2) | Mn2—O3xxv | 1.9370 (1) |
Ba1—O1x | 2.9181 (2) | Mn2—O3xiv | 1.9370 (1) |
Ba1—O1xi | 2.9181 (2) | Mn2—O3xv | 1.9370 (1) |
Ba1—O1xii | 2.9181 (2) | Mn2—O3xxiv | 1.9370 (1) |
Ba1—O3xiii | 3.0016 (2) | Mn2—O3xix | 1.9370 (1) |
Ba1—O3xi | 3.0016 (2) | Mn2—Mn1 | 2.4387 (3) |
Ba1—O3x | 3.0016 (2) | Nb7—Mn2 | 0.00000 |
Ba1—O3xii | 3.0016 (2) | Nb7—O2 | 1.8386 (1) |
Ba1—O3ix | 3.0016 (2) | Nb7—O2xiv | 1.8386 (1) |
Ba1—O3viii | 3.0016 (2) | Nb7—O2xxv | 1.8386 (1) |
Ba1—O3xiv | 3.0016 (2) | Nb7—O2xv | 1.8386 (1) |
Ba1—O3xv | 3.0016 (2) | Nb7—O2xxiv | 1.8386 (1) |
Ba1—O3vii | 3.0016 (2) | Nb7—O2xix | 1.8386 (1) |
Ba1—O3xvi | 3.0016 (2) | Nb7—O3 | 1.9370 (1) |
Ba1—O3xvii | 3.0016 (2) | Nb7—O3xxv | 1.9370 (1) |
Ba1—O3xviii | 3.0016 (2) | Nb7—O3xiv | 1.9370 (1) |
Ba2—O3xvii | 2.7560 (2) | Nb7—O3xv | 1.9370 (1) |
Ba2—O3xv | 2.7560 (2) | Nb7—O3xxiv | 1.9370 (1) |
Ba2—O3xviii | 2.7560 (2) | Nb7—O3xix | 1.9370 (1) |
Ba2—O3xiv | 2.7560 (2) | Nb7—Mn1 | 2.4387 (3) |
Ba2—O3xi | 2.7560 (2) | O1—O1xlvii | 0.0923 (1) |
Ba2—O3xiii | 2.7560 (2) | O1—Mn1viii | 1.9006 (1) |
Ba2—O2xix | 2.8748 (2) | O1—Mn1 | 1.9006 (1) |
Ba2—O2 | 2.8748 (2) | O1—O1ix | 2.5146 (2) |
Ba2—O2xx | 2.8748 (2) | O1—O1viii | 2.5620 (2) |
Ba2—O2xxi | 2.8748 (2) | O1—O1iii | 2.5620 (2) |
Ba2—O2xxii | 2.8748 (2) | O1—O1i | 2.6069 (2) |
Ba2—O2xxiii | 2.8748 (2) | O1—O3xxiv | 2.7729 (3) |
Ba2—O2xxiv | 2.8754 (2) | O1—O3iii | 2.7729 (3) |
Ba2—O2xxv | 2.8754 (2) | O1—O3xix | 2.7737 (3) |
Ba2—O2xxvi | 2.8754 (2) | O1—O3xlvii | 2.7737 (3) |
Ba2—O2vi | 2.8754 (2) | O1—O3i | 2.8150 (3) |
Ba2—O2xxvii | 2.8754 (2) | O1—O3xxv | 2.8150 (3) |
Ba2—O2xxviii | 2.8754 (2) | O1—O3xlviii | 2.8158 (3) |
Ba2—O2xxix | 3.1128 (3) | O1—O3 | 2.8158 (3) |
Ba2—O2xxx | 3.1128 (3) | O1—Ba1xlix | 2.8259 (2) |
Ba2—O2xxxi | 3.1128 (3) | O1—Ba3viii | 2.8371 (2) |
Ba2—O2xxxii | 3.1128 (3) | O1—Ba3l | 2.8371 (2) |
Ba2—O2xxxiii | 3.1128 (3) | O1—Ba1l | 2.9181 (2) |
Ba2—O2xxxiv | 3.1128 (3) | O1—O1li | 3.1263 (2) |
Ba3—O1ix | 2.8371 (2) | O1—O1lii | 3.1734 (2) |
Ba3—O1iii | 2.8371 (2) | O1—O1liii | 3.1734 (2) |
Ba3—O1v | 2.8371 (2) | O2—O2xxv | 0.0006 (1) |
Ba3—O1xi | 2.8371 (2) | O2—Mn2 | 1.8386 (1) |
Ba3—O1xxxv | 2.8371 (2) | O2—Nb7 | 1.8386 (1) |
Ba3—O1xxxvi | 2.8371 (2) | O2—Nb4 | 2.1601 (1) |
Ba3—O3xx | 2.8790 (2) | O2—O2xix | 2.6843 (2) |
Ba3—O3xiii | 2.8790 (2) | O2—O2xv | 2.6845 (2) |
Ba3—O3xix | 2.8790 (2) | O2—O2xxiv | 2.6845 (2) |
Ba3—O3xxxvii | 2.8790 (2) | O2—O2xiv | 2.6848 (2) |
Ba3—O3xxxviii | 2.8790 (2) | O2—O3xv | 2.7091 (2) |
Ba3—O3xv | 2.8790 (2) | O2—O3xix | 2.7094 (2) |
Ba3—O3xxvi | 2.8807 (2) | O2—O3xiv | 2.7100 (2) |
Ba3—O3xi | 2.8807 (2) | O2—O3xxiv | 2.7103 (2) |
Ba3—O3xxiv | 2.8807 (2) | O2—Ba2 | 2.8748 (2) |
Ba3—O3xxxix | 2.8807 (2) | O2—Ba2xlix | 2.8754 (2) |
Ba3—O3xl | 2.8807 (2) | O2—Ba3 | 3.0209 (3) |
Ba3—O3xiv | 2.8807 (2) | O2—O2xxii | 3.0483 (2) |
Ba3—O2xli | 3.0209 (3) | O2—O2xxvii | 3.0486 (2) |
Ba3—O2xlii | 3.0209 (3) | O2—O2xli | 3.0486 (2) |
Ba3—O2xxvii | 3.0209 (3) | O2—O2xlii | 3.0489 (2) |
Ba3—O2xxii | 3.0209 (3) | O2—O2xxix | 3.0608 (3) |
Ba3—O2xxv | 3.0209 (3) | O2—O2xliv | 3.0611 (3) |
Ba3—O2 | 3.0209 (3) | O2—O2xxx | 3.0611 (3) |
Nb4—O2xliii | 2.1601 (1) | O2—O2xliii | 3.0614 (3) |
Nb4—O2 | 2.1601 (1) | O2—Ba2xxxiii | 3.1128 (3) |
Nb4—O2xliv | 2.1601 (1) | O3—O3xxv | 0.0017 (1) |
Nb4—O2xxv | 2.1601 (1) | O3—Mn1 | 1.8861 (1) |
Nb4—O2xlv | 2.1601 (1) | O3—Nb7 | 1.9370 (1) |
Nb4—O2xxii | 2.1601 (1) | O3—Mn2 | 1.9370 (1) |
Nb4—O2xxvii | 2.1601 (1) | O3—O3xiv | 2.5484 (2) |
Nb4—O2xlvi | 2.1601 (1) | O3—O3xv | 2.5492 (2) |
Nb4—O2xxix | 2.1601 (1) | O3—O3xxiv | 2.5492 (2) |
Nb4—O2xxx | 2.1601 (1) | O3—O3xix | 2.5501 (2) |
Nb4—O2xlii | 2.1601 (1) | O3—O2xxiv | 2.7091 (2) |
Nb4—O2xli | 2.1601 (1) | O3—O2xix | 2.7094 (2) |
Mn1—O3xxiv | 1.8861 (1) | O3—O2xiv | 2.7100 (2) |
Mn1—O3xix | 1.8861 (1) | O3—O2xv | 2.7103 (2) |
Mn1—O3xiv | 1.8861 (1) | O3—Ba2l | 2.7560 (2) |
Mn1—O3xv | 1.8861 (1) | O3—O1viii | 2.7729 (3) |
Mn1—O3 | 1.8861 (1) | O3—O1xlvii | 2.7737 (3) |
Mn1—O3xxv | 1.8861 (1) | O3—O1i | 2.8150 (3) |
Mn1—O1viii | 1.9006 (1) | O3—O1 | 2.8158 (3) |
Mn1—O1i | 1.9006 (1) | O3—Ba3liv | 2.8790 (2) |
Mn1—O1xlvii | 1.9006 (1) | O3—Ba3l | 2.8807 (2) |
Mn1—O1 | 1.9006 (1) | O3—Ba1l | 3.0016 (2) |
Mn1—O1iii | 1.9006 (1) | O3—O3lv | 3.1830 (2) |
Mn1—O1ix | 1.9006 (1) | O3—O3lvi | 3.1839 (2) |
Mn1—Mn1viii | 2.3870 (3) | O3—O3lvii | 3.1839 (2) |
Mn1—Nb7 | 2.4387 (3) | O3—O3lviii | 3.1848 (2) |
Mn1—Mn2 | 2.4387 (3) | ||
O1ii—Ba1—O1i | 172.835 | Nb7—Mn1—O3xiv | 51.294 (4) |
O1iii—Ba1—O1ii | 120.000 | Nb7—Mn1—O3xix | 51.294 (4) |
O1iii—Ba1—O1i | 52.835 | Nb7—Mn1—O3xxiv | 51.294 (4) |
O1iv—Ba1—O1iii | 172.835 | Mn2—Mn1—Nb7 | 0.000 |
O1iv—Ba1—O1ii | 67.165 | Mn2—Mn1—Mn1viii | 180.000 |
O1iv—Ba1—O1i | 120.000 | Mn2—Mn1—O1ix | 128.900 (4) |
O1v—Ba1—O1iv | 120.000 | Mn2—Mn1—O1iii | 128.900 (4) |
O1v—Ba1—O1iii | 67.165 | Mn2—Mn1—O1 | 128.900 (4) |
O1v—Ba1—O1ii | 52.835 | Mn2—Mn1—O1xlvii | 128.900 (4) |
O1v—Ba1—O1i | 120.000 | Mn2—Mn1—O1i | 128.900 (4) |
O1vi—Ba1—O1v | 172.835 | Mn2—Mn1—O1viii | 128.900 (4) |
O1vi—Ba1—O1iv | 52.835 | Mn2—Mn1—O3xxv | 51.294 (4) |
O1vi—Ba1—O1iii | 120.000 | Mn2—Mn1—O3 | 51.294 (4) |
O1vi—Ba1—O1ii | 120.000 | Mn2—Mn1—O3xv | 51.294 (4) |
O1vi—Ba1—O1i | 67.165 | Mn2—Mn1—O3xiv | 51.294 (4) |
O1vii—Ba1—O1vi | 119.887 | Mn2—Mn1—O3xix | 51.294 (4) |
O1vii—Ba1—O1v | 52.948 | Mn2—Mn1—O3xxiv | 51.294 (4) |
O1vii—Ba1—O1iv | 67.052 | O2—Mn2—Nb7 | |
O1vii—Ba1—O1iii | 120.113 | O2xiv—Mn2—O2 | 93.792 (5) |
O1vii—Ba1—O1ii | 0.1133 (1) | O2xiv—Mn2—Nb7 | |
O1vii—Ba1—O1i | 172.948 | O2xxv—Mn2—O2xiv | 93.779 (5) |
O1viii—Ba1—O1vii | 173.061 | O2xxv—Mn2—O2 | 0.0179 (1) |
O1viii—Ba1—O1vi | 67.052 | O2xxv—Mn2—Nb7 | |
O1viii—Ba1—O1v | 120.113 | O2xv—Mn2—O2xxv | 93.766 (5) |
O1viii—Ba1—O1iv | 119.887 | O2xv—Mn2—O2xiv | 0.0179 (1) |
O1viii—Ba1—O1iii | 52.948 | O2xv—Mn2—O2 | 93.779 (5) |
O1viii—Ba1—O1ii | 172.948 | O2xv—Mn2—Nb7 | |
O1viii—Ba1—O1i | 0.1133 (1) | O2xxiv—Mn2—O2xv | 93.779 (5) |
O1ix—Ba1—O1viii | 53.061 | O2xxiv—Mn2—O2xxv | 93.792 (5) |
O1ix—Ba1—O1vii | 120.000 | O2xxiv—Mn2—O2xiv | 93.766 (5) |
O1ix—Ba1—O1vi | 120.113 | O2xxiv—Mn2—O2 | 93.779 (5) |
O1ix—Ba1—O1v | 67.052 | O2xxiv—Mn2—Nb7 | |
O1ix—Ba1—O1iv | 172.948 | O2xix—Mn2—O2xxiv | 0.0179 (1) |
O1ix—Ba1—O1iii | 0.1133 (1) | O2xix—Mn2—O2xv | 93.792 (5) |
O1ix—Ba1—O1ii | 119.887 | O2xix—Mn2—O2xxv | 93.779 (5) |
O1ix—Ba1—O1i | 52.948 | O2xix—Mn2—O2xiv | 93.779 (5) |
O1x—Ba1—O1ix | 173.061 | O2xix—Mn2—O2 | 93.766 (5) |
O1x—Ba1—O1viii | 120.000 | O2xix—Mn2—Nb7 | |
O1x—Ba1—O1vii | 66.939 | O3—Mn2—O2xix | 91.676 (6) |
O1x—Ba1—O1vi | 52.948 | O3—Mn2—O2xxiv | 91.665 (6) |
O1x—Ba1—O1v | 119.887 | O3—Mn2—O2xv | 91.713 (6) |
O1x—Ba1—O1iv | 0.1133 (1) | O3—Mn2—O2xxv | 171.9940 (3) |
O1x—Ba1—O1iii | 172.948 | O3—Mn2—O2xiv | 91.702 (6) |
O1x—Ba1—O1ii | 67.052 | O3—Mn2—O2 | 171.9939 (3) |
O1x—Ba1—O1i | 120.113 | O3—Mn2—Nb7 | |
O1xi—Ba1—O1x | 120.000 | O3xxv—Mn2—O3 | 0.0509 (1) |
O1xi—Ba1—O1ix | 66.939 | O3xxv—Mn2—O2xix | 91.713 (6) |
O1xi—Ba1—O1viii | 120.000 | O3xxv—Mn2—O2xxiv | 91.702 (6) |
O1xi—Ba1—O1vii | 53.061 | O3xxv—Mn2—O2xv | 91.676 (6) |
O1xi—Ba1—O1vi | 172.948 | O3xxv—Mn2—O2xxv | 171.9939 (3) |
O1xi—Ba1—O1v | 0.1133 (1) | O3xxv—Mn2—O2xiv | 91.665 (6) |
O1xi—Ba1—O1iv | 120.113 | O3xxv—Mn2—O2 | 171.9940 (3) |
O1xi—Ba1—O1iii | 67.052 | O3xxv—Mn2—Nb7 | |
O1xi—Ba1—O1ii | 52.948 | O3xiv—Mn2—O3xxv | 82.300 (6) |
O1xi—Ba1—O1i | 119.887 | O3xiv—Mn2—O3 | 82.267 (6) |
O1xii—Ba1—O1xi | 173.061 | O3xiv—Mn2—O2xix | 91.665 (6) |
O1xii—Ba1—O1x | 53.061 | O3xiv—Mn2—O2xxiv | 91.676 (6) |
O1xii—Ba1—O1ix | 120.000 | O3xiv—Mn2—O2xv | 171.9940 (3) |
O1xii—Ba1—O1viii | 66.939 | O3xiv—Mn2—O2xxv | 91.713 (6) |
O1xii—Ba1—O1vii | 120.000 | O3xiv—Mn2—O2xiv | 171.9939 (3) |
O1xii—Ba1—O1vi | 0.1133 (1) | O3xiv—Mn2—O2 | 91.702 (6) |
O1xii—Ba1—O1v | 172.948 | O3xiv—Mn2—Nb7 | |
O1xii—Ba1—O1iv | 52.948 | O3xv—Mn2—O3xiv | 0.0509 (1) |
O1xii—Ba1—O1iii | 119.887 | O3xv—Mn2—O3xxv | 82.334 (6) |
O1xii—Ba1—O1ii | 120.113 | O3xv—Mn2—O3 | 82.300 (6) |
O1xii—Ba1—O1i | 67.052 | O3xv—Mn2—O2xix | 91.702 (6) |
O3xiii—Ba1—O1xii | 120.732 (3) | O3xv—Mn2—O2xxiv | 91.713 (6) |
O3xiii—Ba1—O1xi | 56.767 (3) | O3xv—Mn2—O2xv | 171.9939 (3) |
O3xiii—Ba1—O1x | 92.1403 (2) | O3xv—Mn2—O2xxv | 91.676 (6) |
O3xiii—Ba1—O1ix | 92.1075 (2) | O3xv—Mn2—O2xiv | 171.9940 (3) |
O3xiii—Ba1—O1viii | 120.711 (3) | O3xv—Mn2—O2 | 91.665 (6) |
O3xiii—Ba1—O1vii | 56.784 (3) | O3xv—Mn2—Nb7 | |
O3xiii—Ba1—O1vi | 120.687 (3) | O3xxiv—Mn2—O3xv | 82.300 (6) |
O3xiii—Ba1—O1v | 56.730 (3) | O3xxiv—Mn2—O3xiv | 82.334 (6) |
O3xiii—Ba1—O1iv | 92.2096 (2) | O3xxiv—Mn2—O3xxv | 82.267 (6) |
O3xiii—Ba1—O1iii | 92.1768 (2) | O3xxiv—Mn2—O3 | 82.300 (6) |
O3xiii—Ba1—O1ii | 56.747 (3) | O3xxiv—Mn2—O2xix | 171.9940 (3) |
O3xiii—Ba1—O1i | 120.666 (3) | O3xxiv—Mn2—O2xxiv | 171.9939 (3) |
O3xi—Ba1—O3xiii | 0.0328 (1) | O3xxiv—Mn2—O2xv | 91.665 (6) |
O3xi—Ba1—O1xii | 120.711 (3) | O3xxiv—Mn2—O2xxv | 91.702 (6) |
O3xi—Ba1—O1xi | 56.784 (3) | O3xxiv—Mn2—O2xiv | 91.676 (6) |
O3xi—Ba1—O1x | 92.1075 (2) | O3xxiv—Mn2—O2 | 91.713 (6) |
O3xi—Ba1—O1ix | 92.1403 (2) | O3xxiv—Mn2—Nb7 | |
O3xi—Ba1—O1viii | 120.732 (3) | O3xix—Mn2—O3xxiv | 0.0509 (1) |
O3xi—Ba1—O1vii | 56.767 (3) | O3xix—Mn2—O3xv | 82.267 (6) |
O3xi—Ba1—O1vi | 120.666 (3) | O3xix—Mn2—O3xiv | 82.300 (6) |
O3xi—Ba1—O1v | 56.747 (3) | O3xix—Mn2—O3xxv | 82.300 (6) |
O3xi—Ba1—O1iv | 92.1768 (2) | O3xix—Mn2—O3 | 82.334 (6) |
O3xi—Ba1—O1iii | 92.2096 (2) | O3xix—Mn2—O2xix | 171.9939 (3) |
O3xi—Ba1—O1ii | 56.730 (3) | O3xix—Mn2—O2xxiv | 171.9940 (3) |
O3xi—Ba1—O1i | 120.687 (3) | O3xix—Mn2—O2xv | 91.702 (6) |
O3x—Ba1—O3xi | 144.339 (3) | O3xix—Mn2—O2xxv | 91.665 (6) |
O3x—Ba1—O3xiii | 144.369 (3) | O3xix—Mn2—O2xiv | 91.713 (6) |
O3x—Ba1—O1xii | 56.767 (3) | O3xix—Mn2—O2 | 91.676 (6) |
O3x—Ba1—O1xi | 120.732 (3) | O3xix—Mn2—Nb7 | |
O3x—Ba1—O1x | 56.784 (3) | Mn1—Mn2—O3xix | 49.450 (4) |
O3x—Ba1—O1ix | 120.711 (3) | Mn1—Mn2—O3xxiv | 49.450 (4) |
O3x—Ba1—O1viii | 92.1075 (2) | Mn1—Mn2—O3xv | 49.450 (4) |
O3x—Ba1—O1vii | 92.1403 (2) | Mn1—Mn2—O3xiv | 49.450 (4) |
O3x—Ba1—O1vi | 56.730 (3) | Mn1—Mn2—O3xxv | 49.450 (4) |
O3x—Ba1—O1v | 120.687 (3) | Mn1—Mn2—O3 | 49.450 (4) |
O3x—Ba1—O1iv | 56.747 (3) | Mn1—Mn2—O2xix | 122.545 (4) |
O3x—Ba1—O1iii | 120.666 (3) | Mn1—Mn2—O2xxiv | 122.545 (4) |
O3x—Ba1—O1ii | 92.2096 (2) | Mn1—Mn2—O2xv | 122.545 (4) |
O3x—Ba1—O1i | 92.1768 (2) | Mn1—Mn2—O2xxv | 122.545 (4) |
O3xii—Ba1—O3x | 0.0328 (1) | Mn1—Mn2—O2xiv | 122.545 (4) |
O3xii—Ba1—O3xi | 144.309 (3) | Mn1—Mn2—O2 | 122.545 (4) |
O3xii—Ba1—O3xiii | 144.339 (3) | Mn1—Mn2—Nb7 | |
O3xii—Ba1—O1xii | 56.784 (3) | O2—Nb7—Mn2 | |
O3xii—Ba1—O1xi | 120.711 (3) | O2xiv—Nb7—O2 | 93.792 (5) |
O3xii—Ba1—O1x | 56.767 (3) | O2xiv—Nb7—Mn2 | |
O3xii—Ba1—O1ix | 120.732 (3) | O2xxv—Nb7—O2xiv | 93.779 (5) |
O3xii—Ba1—O1viii | 92.1403 (2) | O2xxv—Nb7—O2 | 0.0179 (1) |
O3xii—Ba1—O1vii | 92.1075 (2) | O2xxv—Nb7—Mn2 | |
O3xii—Ba1—O1vi | 56.747 (3) | O2xv—Nb7—O2xxv | 93.766 (5) |
O3xii—Ba1—O1v | 120.666 (3) | O2xv—Nb7—O2xiv | 0.0179 (1) |
O3xii—Ba1—O1iv | 56.730 (3) | O2xv—Nb7—O2 | 93.779 (5) |
O3xii—Ba1—O1iii | 120.687 (3) | O2xv—Nb7—Mn2 | |
O3xii—Ba1—O1ii | 92.1768 (2) | O2xxiv—Nb7—O2xv | 93.779 (5) |
O3xii—Ba1—O1i | 92.2096 (2) | O2xxiv—Nb7—O2xxv | 93.792 (5) |
O3ix—Ba1—O3xii | 64.060 (6) | O2xxiv—Nb7—O2xiv | 93.766 (5) |
O3ix—Ba1—O3x | 64.041 (6) | O2xxiv—Nb7—O2 | 93.779 (5) |
O3ix—Ba1—O3xi | 144.369 (3) | O2xxiv—Nb7—Mn2 | |
O3ix—Ba1—O3xiii | 144.339 (3) | O2xix—Nb7—O2xxiv | 0.0179 (1) |
O3ix—Ba1—O1xii | 92.1075 (2) | O2xix—Nb7—O2xv | 93.792 (5) |
O3ix—Ba1—O1xi | 92.1403 (2) | O2xix—Nb7—O2xxv | 93.779 (5) |
O3ix—Ba1—O1x | 120.711 (3) | O2xix—Nb7—O2xiv | 93.779 (5) |
O3ix—Ba1—O1ix | 56.784 (3) | O2xix—Nb7—O2 | 93.766 (5) |
O3ix—Ba1—O1viii | 56.767 (3) | O2xix—Nb7—Mn2 | |
O3ix—Ba1—O1vii | 120.732 (3) | O3—Nb7—O2xix | 91.676 (6) |
O3ix—Ba1—O1vi | 92.1768 (2) | O3—Nb7—O2xxiv | 91.665 (6) |
O3ix—Ba1—O1v | 92.2096 (2) | O3—Nb7—O2xv | 91.713 (6) |
O3ix—Ba1—O1iv | 120.666 (3) | O3—Nb7—O2xxv | 171.9940 (3) |
O3ix—Ba1—O1iii | 56.747 (3) | O3—Nb7—O2xiv | 91.702 (6) |
O3ix—Ba1—O1ii | 120.687 (3) | O3—Nb7—O2 | 171.9939 (3) |
O3ix—Ba1—O1i | 56.730 (3) | O3—Nb7—Mn2 | |
O3viii—Ba1—O3ix | 0.0328 (1) | O3xxv—Nb7—O3 | 0.0509 (1) |
O3viii—Ba1—O3xii | 64.079 (6) | O3xxv—Nb7—O2xix | 91.713 (6) |
O3viii—Ba1—O3x | 64.060 (6) | O3xxv—Nb7—O2xxiv | 91.702 (6) |
O3viii—Ba1—O3xi | 144.339 (3) | O3xxv—Nb7—O2xv | 91.676 (6) |
O3viii—Ba1—O3xiii | 144.309 (3) | O3xxv—Nb7—O2xxv | 171.9939 (3) |
O3viii—Ba1—O1xii | 92.1403 (2) | O3xxv—Nb7—O2xiv | 91.665 (6) |
O3viii—Ba1—O1xi | 92.1075 (2) | O3xxv—Nb7—O2 | 171.9940 (3) |
O3viii—Ba1—O1x | 120.732 (3) | O3xxv—Nb7—Mn2 | |
O3viii—Ba1—O1ix | 56.767 (3) | O3xiv—Nb7—O3xxv | 82.300 (6) |
O3viii—Ba1—O1viii | 56.784 (3) | O3xiv—Nb7—O3 | 82.267 (6) |
O3viii—Ba1—O1vii | 120.711 (3) | O3xiv—Nb7—O2xix | 91.665 (6) |
O3viii—Ba1—O1vi | 92.2096 (2) | O3xiv—Nb7—O2xxiv | 91.676 (6) |
O3viii—Ba1—O1v | 92.1768 (2) | O3xiv—Nb7—O2xv | 171.9940 (3) |
O3viii—Ba1—O1iv | 120.687 (3) | O3xiv—Nb7—O2xxv | 91.713 (6) |
O3viii—Ba1—O1iii | 56.730 (3) | O3xiv—Nb7—O2xiv | 171.9939 (3) |
O3viii—Ba1—O1ii | 120.666 (3) | O3xiv—Nb7—O2 | 91.702 (6) |
O3viii—Ba1—O1i | 56.747 (3) | O3xiv—Nb7—Mn2 | |
O3xiv—Ba1—O3viii | 104.472 (8) | O3xv—Nb7—O3xiv | 0.0509 (1) |
O3xiv—Ba1—O3ix | 104.472 (8) | O3xv—Nb7—O3xxv | 82.334 (6) |
O3xiv—Ba1—O3xii | 144.339 (3) | O3xv—Nb7—O3 | 82.300 (6) |
O3xiv—Ba1—O3x | 144.309 (3) | O3xv—Nb7—O2xix | 91.702 (6) |
O3xiv—Ba1—O3xi | 64.079 (6) | O3xv—Nb7—O2xxiv | 91.713 (6) |
O3xiv—Ba1—O3xiii | 64.060 (6) | O3xv—Nb7—O2xv | 171.9939 (3) |
O3xiv—Ba1—O1xii | 92.1075 (2) | O3xv—Nb7—O2xxv | 91.676 (6) |
O3xiv—Ba1—O1xi | 92.1403 (2) | O3xv—Nb7—O2xiv | 171.9940 (3) |
O3xiv—Ba1—O1x | 120.711 (3) | O3xv—Nb7—O2 | 91.665 (6) |
O3xiv—Ba1—O1ix | 56.784 (3) | O3xv—Nb7—Mn2 | |
O3xiv—Ba1—O1viii | 56.767 (3) | O3xxiv—Nb7—O3xv | 82.300 (6) |
O3xiv—Ba1—O1vii | 120.732 (3) | O3xxiv—Nb7—O3xiv | 82.334 (6) |
O3xiv—Ba1—O1vi | 92.1768 (2) | O3xxiv—Nb7—O3xxv | 82.267 (6) |
O3xiv—Ba1—O1v | 92.2096 (2) | O3xxiv—Nb7—O3 | 82.300 (6) |
O3xiv—Ba1—O1iv | 120.666 (3) | O3xxiv—Nb7—O2xix | 171.9940 (3) |
O3xiv—Ba1—O1iii | 56.747 (3) | O3xxiv—Nb7—O2xxiv | 171.9939 (3) |
O3xiv—Ba1—O1ii | 120.687 (3) | O3xxiv—Nb7—O2xv | 91.665 (6) |
O3xiv—Ba1—O1i | 56.730 (3) | O3xxiv—Nb7—O2xxv | 91.702 (6) |
O3xv—Ba1—O3xiv | 0.0328 (1) | O3xxiv—Nb7—O2xiv | 91.676 (6) |
O3xv—Ba1—O3viii | 104.472 (8) | O3xxiv—Nb7—O2 | 91.713 (6) |
O3xv—Ba1—O3ix | 104.472 (8) | O3xxiv—Nb7—Mn2 | |
O3xv—Ba1—O3xii | 144.369 (3) | O3xix—Nb7—O3xxiv | 0.0509 (1) |
O3xv—Ba1—O3x | 144.339 (3) | O3xix—Nb7—O3xv | 82.267 (6) |
O3xv—Ba1—O3xi | 64.060 (6) | O3xix—Nb7—O3xiv | 82.300 (6) |
O3xv—Ba1—O3xiii | 64.041 (6) | O3xix—Nb7—O3xxv | 82.300 (6) |
O3xv—Ba1—O1xii | 92.1403 (2) | O3xix—Nb7—O3 | 82.334 (6) |
O3xv—Ba1—O1xi | 92.1075 (2) | O3xix—Nb7—O2xix | 171.9939 (3) |
O3xv—Ba1—O1x | 120.732 (3) | O3xix—Nb7—O2xxiv | 171.9940 (3) |
O3xv—Ba1—O1ix | 56.767 (3) | O3xix—Nb7—O2xv | 91.702 (6) |
O3xv—Ba1—O1viii | 56.784 (3) | O3xix—Nb7—O2xxv | 91.665 (6) |
O3xv—Ba1—O1vii | 120.711 (3) | O3xix—Nb7—O2xiv | 91.713 (6) |
O3xv—Ba1—O1vi | 92.2096 (2) | O3xix—Nb7—O2 | 91.676 (6) |
O3xv—Ba1—O1v | 92.1768 (2) | O3xix—Nb7—Mn2 | |
O3xv—Ba1—O1iv | 120.687 (3) | Mn1—Nb7—O3xix | 49.450 (4) |
O3xv—Ba1—O1iii | 56.730 (3) | Mn1—Nb7—O3xxiv | 49.450 (4) |
O3xv—Ba1—O1ii | 120.666 (3) | Mn1—Nb7—O3xv | 49.450 (4) |
O3xv—Ba1—O1i | 56.747 (3) | Mn1—Nb7—O3xiv | 49.450 (4) |
O3vii—Ba1—O3xv | 144.309 (3) | Mn1—Nb7—O3xxv | 49.450 (4) |
O3vii—Ba1—O3xiv | 144.339 (3) | Mn1—Nb7—O3 | 49.450 (4) |
O3vii—Ba1—O3viii | 64.041 (6) | Mn1—Nb7—O2xix | 122.545 (4) |
O3vii—Ba1—O3ix | 64.060 (6) | Mn1—Nb7—O2xxiv | 122.545 (4) |
O3vii—Ba1—O3xii | 64.060 (6) | Mn1—Nb7—O2xv | 122.545 (4) |
O3vii—Ba1—O3x | 64.079 (6) | Mn1—Nb7—O2xxv | 122.545 (4) |
O3vii—Ba1—O3xi | 104.472 (8) | Mn1—Nb7—O2xiv | 122.545 (4) |
O3vii—Ba1—O3xiii | 104.472 (8) | Mn1—Nb7—O2 | 122.545 (4) |
O3vii—Ba1—O1xii | 120.732 (3) | Mn1—Nb7—Mn2 | |
O3vii—Ba1—O1xi | 56.767 (3) | Mn1viii—O1—O1xlvii | 88.6086 (1) |
O3vii—Ba1—O1x | 92.1403 (2) | Mn1—O1—Mn1viii | 77.799 (8) |
O3vii—Ba1—O1ix | 92.1075 (2) | Mn1—O1—O1xlvii | 88.6086 (1) |
O3vii—Ba1—O1viii | 120.711 (3) | O1ix—O1—Mn1 | 48.585 (3) |
O3vii—Ba1—O1vii | 56.784 (3) | O1ix—O1—Mn1viii | 48.585 (3) |
O3vii—Ba1—O1vi | 120.687 (3) | O1ix—O1—O1xlvii | 120.000 |
O3vii—Ba1—O1v | 56.730 (3) | O1viii—O1—O1ix | 61.788 |
O3vii—Ba1—O1iv | 92.2096 (2) | O1viii—O1—Mn1 | 47.625 (3) |
O3vii—Ba1—O1iii | 92.1768 (2) | O1viii—O1—Mn1viii | 47.625 (3) |
O3vii—Ba1—O1ii | 56.747 (3) | O1viii—O1—O1xlvii | 58.212 |
O3vii—Ba1—O1i | 120.666 (3) | O1iii—O1—O1viii | 60.000 |
O3xvi—Ba1—O3vii | 0.0328 (1) | O1iii—O1—O1ix | 1.788 |
O3xvi—Ba1—O3xv | 144.339 (3) | O1iii—O1—Mn1 | 47.625 (3) |
O3xvi—Ba1—O3xiv | 144.369 (3) | O1iii—O1—Mn1viii | 47.625 (3) |
O3xvi—Ba1—O3viii | 64.060 (6) | O1iii—O1—O1xlvii | 118.212 |
O3xvi—Ba1—O3ix | 64.079 (6) | O1i—O1—O1iii | 58.212 |
O3xvi—Ba1—O3xii | 64.041 (6) | O1i—O1—O1viii | 1.788 |
O3xvi—Ba1—O3x | 64.060 (6) | O1i—O1—O1ix | 60.000 |
O3xvi—Ba1—O3xi | 104.472 (8) | O1i—O1—Mn1 | 46.702 (3) |
O3xvi—Ba1—O3xiii | 104.472 (8) | O1i—O1—Mn1viii | 46.702 (3) |
O3xvi—Ba1—O1xii | 120.711 (3) | O1i—O1—O1xlvii | 60.000 |
O3xvi—Ba1—O1xi | 56.784 (3) | O3xxiv—O1—O1i | 89.4136 (1) |
O3xvi—Ba1—O1x | 92.1075 (2) | O3xxiv—O1—O1iii | 63.571 (3) |
O3xvi—Ba1—O1ix | 92.1403 (2) | O3xxiv—O1—O1viii | 90.3387 (1) |
O3xvi—Ba1—O1viii | 120.732 (3) | O3xxiv—O1—O1ix | 63.057 (3) |
O3xvi—Ba1—O1vii | 56.767 (3) | O3xxiv—O1—Mn1 | 42.718 (3) |
O3xvi—Ba1—O1vi | 120.666 (3) | O3xxiv—O1—Mn1viii | 109.879 (6) |
O3xvi—Ba1—O1v | 56.747 (3) | O3xxiv—O1—O1xlvii | 116.287 (3) |
O3xvi—Ba1—O1iv | 92.1768 (2) | O3iii—O1—O3xxiv | 117.685 (7) |
O3xvi—Ba1—O1iii | 92.2096 (2) | O3iii—O1—O1i | 89.4136 (1) |
O3xvi—Ba1—O1ii | 56.730 (3) | O3iii—O1—O1iii | 63.571 (3) |
O3xvi—Ba1—O1i | 120.687 (3) | O3iii—O1—O1viii | 90.3387 (1) |
O3xvii—Ba1—O3xvi | 144.339 (3) | O3iii—O1—O1ix | 63.057 (3) |
O3xvii—Ba1—O3vii | 144.369 (3) | O3iii—O1—Mn1 | 109.879 (6) |
O3xvii—Ba1—O3xv | 64.060 (6) | O3iii—O1—Mn1viii | 42.718 (3) |
O3xvii—Ba1—O3xiv | 64.041 (6) | O3iii—O1—O1xlvii | 116.287 (3) |
O3xvii—Ba1—O3viii | 144.339 (3) | O3xix—O1—O3iii | 117.658 (7) |
O3xvii—Ba1—O3ix | 144.309 (3) | O3xix—O1—O3xxiv | 0.0317 (1) |
O3xvii—Ba1—O3xii | 104.472 (8) | O3xix—O1—O1i | 89.3960 (1) |
O3xvii—Ba1—O3x | 104.472 (8) | O3xix—O1—O1iii | 63.539 (3) |
O3xvii—Ba1—O3xi | 64.060 (6) | O3xix—O1—O1viii | 90.3218 (1) |
O3xvii—Ba1—O3xiii | 64.079 (6) | O3xix—O1—O1ix | 63.025 (3) |
O3xvii—Ba1—O1xii | 56.767 (3) | O3xix—O1—Mn1 | 42.700 (3) |
O3xvii—Ba1—O1xi | 120.732 (3) | O3xix—O1—Mn1viii | 109.848 (6) |
O3xvii—Ba1—O1x | 56.784 (3) | O3xix—O1—O1xlvii | 116.299 (3) |
O3xvii—Ba1—O1ix | 120.711 (3) | O3xlvii—O1—O3xix | 117.632 (7) |
O3xvii—Ba1—O1viii | 92.1075 (2) | O3xlvii—O1—O3iii | 0.0317 (1) |
O3xvii—Ba1—O1vii | 92.1403 (2) | O3xlvii—O1—O3xxiv | 117.658 (7) |
O3xvii—Ba1—O1vi | 56.730 (3) | O3xlvii—O1—O1i | 89.3960 (1) |
O3xvii—Ba1—O1v | 120.687 (3) | O3xlvii—O1—O1iii | 63.539 (3) |
O3xvii—Ba1—O1iv | 56.747 (3) | O3xlvii—O1—O1viii | 90.3218 (1) |
O3xvii—Ba1—O1iii | 120.666 (3) | O3xlvii—O1—O1ix | 63.025 (3) |
O3xvii—Ba1—O1ii | 92.2096 (2) | O3xlvii—O1—Mn1 | 109.848 (6) |
O3xvii—Ba1—O1i | 92.1768 (2) | O3xlvii—O1—Mn1viii | 42.700 (3) |
O3xviii—Ba1—O3xvii | 0.0328 (1) | O3xlvii—O1—O1xlvii | 116.299 (3) |
O3xviii—Ba1—O3xvi | 144.309 (3) | O3i—O1—O3xlvii | 54.271 (6) |
O3xviii—Ba1—O3vii | 144.339 (3) | O3i—O1—O3xix | 149.132 (3) |
O3xviii—Ba1—O3xv | 64.079 (6) | O3i—O1—O3iii | 54.259 (6) |
O3xviii—Ba1—O3xiv | 64.060 (6) | O3i—O1—O3xxiv | 149.158 (3) |
O3xviii—Ba1—O3viii | 144.369 (3) | O3i—O1—O1i | 62.437 (3) |
O3xviii—Ba1—O3ix | 144.339 (3) | O3i—O1—O1iii | 89.3998 (1) |
O3xviii—Ba1—O3xii | 104.472 (8) | O3i—O1—O1viii | 61.897 (3) |
O3xviii—Ba1—O3x | 104.472 (8) | O3i—O1—O1ix | 90.3617 (1) |
O3xviii—Ba1—O3xi | 64.041 (6) | O3i—O1—Mn1 | 108.238 (6) |
O3xviii—Ba1—O3xiii | 64.060 (6) | O3i—O1—Mn1viii | 41.781 (3) |
O3xviii—Ba1—O1xii | 56.784 (3) | O3i—O1—O1xlvii | 62.028 (3) |
O3xviii—Ba1—O1xi | 120.711 (3) | O3xxv—O1—O3i | 114.906 (7) |
O3xviii—Ba1—O1x | 56.767 (3) | O3xxv—O1—O3xlvii | 149.132 (3) |
O3xviii—Ba1—O1ix | 120.732 (3) | O3xxv—O1—O3xix | 54.271 (6) |
O3xviii—Ba1—O1viii | 92.1403 (2) | O3xxv—O1—O3iii | 149.158 (3) |
O3xviii—Ba1—O1vii | 92.1075 (2) | O3xxv—O1—O3xxiv | 54.259 (6) |
O3xviii—Ba1—O1vi | 56.747 (3) | O3xxv—O1—O1i | 62.437 (3) |
O3xviii—Ba1—O1v | 120.666 (3) | O3xxv—O1—O1iii | 89.3998 (1) |
O3xviii—Ba1—O1iv | 56.730 (3) | O3xxv—O1—O1viii | 61.897 (3) |
O3xviii—Ba1—O1iii | 120.687 (3) | O3xxv—O1—O1ix | 90.3617 (1) |
O3xviii—Ba1—O1ii | 92.1768 (2) | O3xxv—O1—Mn1 | 41.781 (3) |
O3xviii—Ba1—O1i | 92.2096 (2) | O3xxv—O1—Mn1viii | 108.238 (6) |
O3xv—Ba2—O3xvii | 70.568 (6) | O3xxv—O1—O1xlvii | 62.028 (3) |
O3xviii—Ba2—O3xv | 70.590 (6) | O3xlviii—O1—O3xxv | 114.881 (7) |
O3xviii—Ba2—O3xvii | 0.0358 (1) | O3xlviii—O1—O3i | 0.0310 (1) |
O3xiv—Ba2—O3xviii | 70.568 (6) | O3xlviii—O1—O3xlvii | 54.282 (6) |
O3xiv—Ba2—O3xv | 0.0358 (1) | O3xlviii—O1—O3xix | 149.104 (3) |
O3xiv—Ba2—O3xvii | 70.547 (6) | O3xlviii—O1—O3iii | 54.270 (6) |
O3xi—Ba2—O3xiv | 70.590 (6) | O3xlviii—O1—O3xxiv | 149.130 (3) |
O3xi—Ba2—O3xviii | 70.547 (6) | O3xlviii—O1—O1i | 62.406 (3) |
O3xi—Ba2—O3xv | 70.568 (6) | O3xlviii—O1—O1iii | 89.3816 (1) |
O3xi—Ba2—O3xvii | 70.568 (6) | O3xlviii—O1—O1viii | 61.866 (3) |
O3xiii—Ba2—O3xi | 0.0358 (1) | O3xlviii—O1—O1ix | 90.3441 (1) |
O3xiii—Ba2—O3xiv | 70.568 (6) | O3xlviii—O1—Mn1 | 108.208 (6) |
O3xiii—Ba2—O3xviii | 70.568 (6) | O3xlviii—O1—Mn1viii | 41.763 (3) |
O3xiii—Ba2—O3xv | 70.547 (6) | O3xlviii—O1—O1xlvii | 62.017 (3) |
O3xiii—Ba2—O3xvii | 70.590 (6) | O3—O1—O3xlviii | 114.855 (7) |
O2xix—Ba2—O3xiii | 127.886 (3) | O3—O1—O3xxv | 0.0310 (1) |
O2xix—Ba2—O3xi | 127.910 (3) | O3—O1—O3i | 114.881 (7) |
O2xix—Ba2—O3xiv | 57.472 (4) | O3—O1—O3xlvii | 149.104 (3) |
O2xix—Ba2—O3xviii | 94.3146 (5) | O3—O1—O3xix | 54.282 (6) |
O2xix—Ba2—O3xv | 57.492 (4) | O3—O1—O3iii | 149.130 (3) |
O2xix—Ba2—O3xvii | 94.2788 (5) | O3—O1—O3xxiv | 54.270 (6) |
O2—Ba2—O2xix | 55.6606 (1) | O3—O1—O1i | 62.406 (3) |
O2—Ba2—O3xiii | 94.2788 (5) | O3—O1—O1iii | 89.3816 (1) |
O2—Ba2—O3xi | 94.3146 (5) | O3—O1—O1viii | 61.866 (3) |
O2—Ba2—O3xiv | 57.492 (4) | O3—O1—O1ix | 90.3441 (1) |
O2—Ba2—O3xviii | 127.910 (3) | O3—O1—Mn1 | 41.763 (3) |
O2—Ba2—O3xv | 57.472 (4) | O3—O1—Mn1viii | 108.208 (6) |
O2—Ba2—O3xvii | 127.886 (3) | O3—O1—O1xlvii | 62.017 (3) |
O2xx—Ba2—O2 | 119.5444 (1) | Ba1xlix—O1—O3 | 118.999 (3) |
O2xx—Ba2—O2xix | 171.1615 (10) | Ba1xlix—O1—O3xlviii | 118.999 (3) |
O2xx—Ba2—O3xiii | 57.492 (4) | Ba1xlix—O1—O3xxv | 118.985 (3) |
O2xx—Ba2—O3xi | 57.472 (4) | Ba1xlix—O1—O3i | 118.985 (3) |
O2xx—Ba2—O3xiv | 127.910 (3) | Ba1xlix—O1—O3xlvii | 64.821 (3) |
O2xx—Ba2—O3xviii | 94.2788 (5) | Ba1xlix—O1—O3xix | 64.821 (3) |
O2xx—Ba2—O3xv | 127.886 (3) | Ba1xlix—O1—O3iii | 64.831 (3) |
O2xx—Ba2—O3xvii | 94.3146 (5) | Ba1xlix—O1—O3xxiv | 64.831 (3) |
O2xxi—Ba2—O2xx | 64.0342 (1) | Ba1xlix—O1—O1i | 123.583 |
O2xxi—Ba2—O2 | 171.1615 (10) | Ba1xlix—O1—O1iii | 65.371 |
O2xxi—Ba2—O2xix | 119.5444 (1) | Ba1xlix—O1—O1viii | 125.371 |
O2xxi—Ba2—O3xiii | 94.3146 (5) | Ba1xlix—O1—O1ix | 63.583 |
O2xxi—Ba2—O3xi | 94.2788 (5) | Ba1xlix—O1—Mn1 | 94.1773 (2) |
O2xxi—Ba2—O3xiv | 127.886 (3) | Ba1xlix—O1—Mn1viii | 94.1773 (2) |
O2xxi—Ba2—O3xviii | 57.472 (4) | Ba1xlix—O1—O1xlvii | 176.417 |
O2xxi—Ba2—O3xv | 127.910 (3) | Ba3viii—O1—Ba1xlix | 88.6187 (1) |
O2xxi—Ba2—O3xvii | 57.492 (4) | Ba3viii—O1—O3 | 143.726 (3) |
O2xxii—Ba2—O2xxi | 119.5444 (1) | Ba3viii—O1—O3xlviii | 61.273 (6) |
O2xxii—Ba2—O2xx | 55.6606 (1) | Ba3viii—O1—O3xxv | 143.716 (3) |
O2xxii—Ba2—O2 | 64.0342 (1) | Ba3viii—O1—O3i | 61.242 (6) |
O2xxii—Ba2—O2xix | 119.5444 (1) | Ba3viii—O1—O3xlvii | 61.772 (6) |
O2xxii—Ba2—O3xiii | 57.472 (4) | Ba3viii—O1—O3xix | 146.449 (3) |
O2xxii—Ba2—O3xi | 57.492 (4) | Ba3viii—O1—O3iii | 61.740 (6) |
O2xxii—Ba2—O3xiv | 94.3146 (5) | Ba3viii—O1—O3xxiv | 146.437 (3) |
O2xxii—Ba2—O3xviii | 127.886 (3) | Ba3viii—O1—O1i | 123.433 (3) |
O2xxii—Ba2—O3xv | 94.2788 (5) | Ba3viii—O1—O1iii | 125.211 (3) |
O2xxii—Ba2—O3xvii | 127.910 (3) | Ba3viii—O1—O1viii | 122.696 (3) |
O2xxiii—Ba2—O2xxii | 171.1615 (10) | Ba3viii—O1—O1ix | 124.557 (3) |
O2xxiii—Ba2—O2xxi | 55.6606 (1) | Ba3viii—O1—Mn1 | 168.8848 (1) |
O2xxiii—Ba2—O2xx | 119.5444 (1) | Ba3viii—O1—Mn1viii | 91.280 (8) |
O2xxiii—Ba2—O2 | 119.5444 (1) | Ba3viii—O1—O1xlvii | 89.0679 (1) |
O2xxiii—Ba2—O2xix | 64.0342 (1) | Ba3l—O1—Ba3viii | 99.549 (8) |
O2xxiii—Ba2—O3xiii | 127.910 (3) | Ba3l—O1—Ba1xlix | 88.6187 (1) |
O2xxiii—Ba2—O3xi | 127.886 (3) | Ba3l—O1—O3 | 61.273 (6) |
O2xxiii—Ba2—O3xiv | 94.2788 (5) | Ba3l—O1—O3xlviii | 143.726 (3) |
O2xxiii—Ba2—O3xviii | 57.492 (4) | Ba3l—O1—O3xxv | 61.242 (6) |
O2xxiii—Ba2—O3xv | 94.3146 (5) | Ba3l—O1—O3i | 143.716 (3) |
O2xxiii—Ba2—O3xvii | 57.472 (4) | Ba3l—O1—O3xlvii | 146.449 (3) |
O2xxiv—Ba2—O2xxiii | 64.0338 (1) | Ba3l—O1—O3xix | 61.772 (6) |
O2xxiv—Ba2—O2xxii | 119.5450 (1) | Ba3l—O1—O3iii | 146.437 (3) |
O2xxiv—Ba2—O2xxi | 119.5441 (1) | Ba3l—O1—O3xxiv | 61.740 (6) |
O2xxiv—Ba2—O2xx | 171.1624 (10) | Ba3l—O1—O1i | 123.433 (3) |
O2xxiv—Ba2—O2 | 55.6611 (1) | Ba3l—O1—O1iii | 125.211 (3) |
O2xxiv—Ba2—O2xix | 0.0009 (1) | Ba3l—O1—O1viii | 122.696 (3) |
O2xxiv—Ba2—O3xiii | 127.886 (3) | Ba3l—O1—O1ix | 124.557 (3) |
O2xxiv—Ba2—O3xi | 127.910 (3) | Ba3l—O1—Mn1 | 91.280 (8) |
O2xxiv—Ba2—O3xiv | 57.471 (4) | Ba3l—O1—Mn1viii | 168.8848 (1) |
O2xxiv—Ba2—O3xviii | 94.3137 (5) | Ba3l—O1—O1xlvii | 89.0679 (1) |
O2xxiv—Ba2—O3xv | 57.491 (4) | Ba1l—O1—Ba3l | 86.8296 (3) |
O2xxiv—Ba2—O3xvii | 94.2779 (5) | Ba1l—O1—Ba3viii | 86.8296 (3) |
O2xxv—Ba2—O2xxiv | 55.6615 (1) | Ba1l—O1—Ba1xlix | 172.948 |
O2xxv—Ba2—O2xxiii | 119.5450 (1) | Ba1l—O1—O3 | 63.104 (3) |
O2xxv—Ba2—O2xxii | 64.0338 (1) | Ba1l—O1—O3xlviii | 63.104 (3) |
O2xxv—Ba2—O2xxi | 171.1624 (10) | Ba1l—O1—O3xxv | 63.113 (3) |
O2xxv—Ba2—O2xx | 119.5441 (1) | Ba1l—O1—O3i | 63.113 (3) |
O2xxv—Ba2—O2 | 0.0009 (1) | Ba1l—O1—O3xlvii | 117.288 (3) |
O2xxv—Ba2—O2xix | 55.6611 (1) | Ba1l—O1—O3xix | 117.288 (3) |
O2xxv—Ba2—O3xiii | 94.2779 (5) | Ba1l—O1—O3iii | 117.274 (3) |
O2xxv—Ba2—O3xi | 94.3137 (5) | Ba1l—O1—O3xxiv | 117.274 (3) |
O2xxv—Ba2—O3xiv | 57.491 (4) | Ba1l—O1—O1i | 63.469 |
O2xxv—Ba2—O3xviii | 127.910 (3) | Ba1l—O1—O1iii | 121.681 |
O2xxv—Ba2—O3xv | 57.471 (4) | Ba1l—O1—O1viii | 61.681 |
O2xxv—Ba2—O3xvii | 127.886 (3) | Ba1l—O1—O1ix | 123.469 |
O2xxvi—Ba2—O2xxv | 119.5446 (1) | Ba1l—O1—Mn1 | 91.3085 (1) |
O2xxvi—Ba2—O2xxiv | 171.1632 (10) | Ba1l—O1—Mn1viii | 91.3085 (1) |
O2xxvi—Ba2—O2xxiii | 119.5441 (1) | Ba1l—O1—O1xlvii | 3.469 |
O2xxvi—Ba2—O2xxii | 55.6611 (1) | O1li—O1—Ba1l | 116.531 |
O2xxvi—Ba2—O2xxi | 64.0338 (1) | O1li—O1—Ba3l | 56.567 (3) |
O2xxvi—Ba2—O2xx | 0.0009 (1) | O1li—O1—Ba3viii | 56.567 (3) |
O2xxvi—Ba2—O2 | 119.5450 (1) | O1li—O1—Ba1xlix | 56.417 |
O2xxvi—Ba2—O2xix | 171.1624 (10) | O1li—O1—O3 | 117.594 (3) |
O2xxvi—Ba2—O3xiii | 57.491 (4) | O1li—O1—O3xlviii | 117.594 (3) |
O2xxvi—Ba2—O3xi | 57.471 (4) | O1li—O1—O3xxv | 117.563 (3) |
O2xxvi—Ba2—O3xiv | 127.910 (3) | O1li—O1—O3i | 117.563 (3) |
O2xxvi—Ba2—O3xviii | 94.2779 (5) | O1li—O1—O3xlvii | 90.6040 (1) |
O2xxvi—Ba2—O3xv | 127.886 (3) | O1li—O1—O3xix | 90.6040 (1) |
O2xxvi—Ba2—O3xvii | 94.3137 (5) | O1li—O1—O3iii | 90.5864 (1) |
O2vi—Ba2—O2xxvi | 64.0334 (1) | O1li—O1—O3xxiv | 90.5864 (1) |
O2vi—Ba2—O2xxv | 171.1632 (10) | O1li—O1—O1i | 180.000 |
O2vi—Ba2—O2xxiv | 119.5446 (1) | O1li—O1—O1iii | 121.788 |
O2vi—Ba2—O2xxiii | 55.6611 (1) | O1li—O1—O1viii | 178.212 |
O2vi—Ba2—O2xxii | 119.5441 (1) | O1li—O1—O1ix | 120.000 |
O2vi—Ba2—O2xxi | 0.0009 (1) | O1li—O1—Mn1 | 133.298 (3) |
O2vi—Ba2—O2xx | 64.0338 (1) | O1li—O1—Mn1viii | 133.298 (3) |
O2vi—Ba2—O2 | 171.1624 (10) | O1li—O1—O1xlvii | 120.000 |
O2vi—Ba2—O2xix | 119.5450 (1) | O1lii—O1—O1li | 1.443 |
O2vi—Ba2—O3xiii | 94.3137 (5) | O1lii—O1—Ba1l | 115.087 |
O2vi—Ba2—O3xi | 94.2779 (5) | O1lii—O1—Ba3l | 55.994 (3) |
O2vi—Ba2—O3xiv | 127.886 (3) | O1lii—O1—Ba3viii | 55.994 (3) |
O2vi—Ba2—O3xviii | 57.471 (4) | O1lii—O1—Ba1xlix | 57.861 |
O2vi—Ba2—O3xv | 127.910 (3) | O1lii—O1—O3 | 117.139 (3) |
O2vi—Ba2—O3xvii | 57.491 (4) | O1lii—O1—O3xlviii | 117.139 (3) |
O2xxvii—Ba2—O2vi | 119.5446 (1) | O1lii—O1—O3xxv | 117.108 (3) |
O2xxvii—Ba2—O2xxvi | 55.6615 (1) | O1lii—O1—O3i | 117.108 (3) |
O2xxvii—Ba2—O2xxv | 64.0334 (1) | O1lii—O1—O3xlvii | 91.3511 (1) |
O2xxvii—Ba2—O2xxiv | 119.5446 (1) | O1lii—O1—O3xix | 91.3511 (1) |
O2xxvii—Ba2—O2xxiii | 171.1624 (10) | O1lii—O1—O3iii | 91.3329 (1) |
O2xxvii—Ba2—O2xxii | 0.0009 (1) | O1lii—O1—O3xxiv | 91.3329 (1) |
O2xxvii—Ba2—O2xxi | 119.5450 (1) | O1lii—O1—O1i | 178.557 |
O2xxvii—Ba2—O2xx | 55.6611 (1) | O1lii—O1—O1iii | 123.231 |
O2xxvii—Ba2—O2 | 64.0338 (1) | O1lii—O1—O1viii | 176.769 |
O2xxvii—Ba2—O2xix | 119.5441 (1) | O1lii—O1—O1ix | 121.443 |
O2xxvii—Ba2—O3xiii | 57.471 (4) | O1lii—O1—Mn1 | 134.015 (3) |
O2xxvii—Ba2—O3xi | 57.491 (4) | O1lii—O1—Mn1viii | 134.015 (3) |
O2xxvii—Ba2—O3xiv | 94.3137 (5) | O1lii—O1—O1xlvii | 118.557 |
O2xxvii—Ba2—O3xviii | 127.886 (3) | O1liii—O1—O1lii | 60.000 |
O2xxvii—Ba2—O3xv | 94.2779 (5) | O1liii—O1—O1li | 61.443 |
O2xxvii—Ba2—O3xvii | 127.910 (3) | O1liii—O1—Ba1l | 55.087 |
O2xxviii—Ba2—O2xxvii | 171.1632 (10) | O1liii—O1—Ba3l | 55.994 (3) |
O2xxviii—Ba2—O2vi | 55.6615 (1) | O1liii—O1—Ba3viii | 55.994 (3) |
O2xxviii—Ba2—O2xxvi | 119.5446 (1) | O1liii—O1—Ba1xlix | 117.861 |
O2xxviii—Ba2—O2xxv | 119.5446 (1) | O1liii—O1—O3 | 88.8790 (1) |
O2xxviii—Ba2—O2xxiv | 64.0334 (1) | O1liii—O1—O3xlviii | 88.8790 (1) |
O2xxviii—Ba2—O2xxiii | 0.0009 (1) | O1liii—O1—O3xxv | 88.8619 (1) |
O2xxviii—Ba2—O2xxii | 171.1624 (10) | O1liii—O1—O3i | 88.8619 (1) |
O2xxviii—Ba2—O2xxi | 55.6611 (1) | O1liii—O1—O3xlvii | 117.371 (3) |
O2xxviii—Ba2—O2xx | 119.5450 (1) | O1liii—O1—O3xix | 117.371 (3) |
O2xxviii—Ba2—O2 | 119.5441 (1) | O1liii—O1—O3iii | 117.339 (3) |
O2xxviii—Ba2—O2xix | 64.0338 (1) | O1liii—O1—O3xxiv | 117.339 (3) |
O2xxviii—Ba2—O3xiii | 127.910 (3) | O1liii—O1—O1i | 118.557 |
O2xxviii—Ba2—O3xi | 127.886 (3) | O1liii—O1—O1iii | 176.769 |
O2xxviii—Ba2—O3xiv | 94.2779 (5) | O1liii—O1—O1viii | 116.769 |
O2xxviii—Ba2—O3xviii | 57.491 (4) | O1liii—O1—O1ix | 178.557 |
O2xxviii—Ba2—O3xv | 94.3137 (5) | O1liii—O1—Mn1 | 130.615 (3) |
O2xxviii—Ba2—O3xvii | 57.471 (4) | O1liii—O1—Mn1viii | 130.615 (3) |
O2xxix—Ba2—O2xxviii | 112.345 (4) | O1liii—O1—O1xlvii | 58.557 |
O2xxix—Ba2—O2xxvii | 61.341 (2) | Mn2—O2—O2xxv | 89.9911 (1) |
O2xxix—Ba2—O2vi | 112.350 (4) | Nb7—O2—Mn2 | 0.000 |
O2xxix—Ba2—O2xxvi | 85.5885 (5) | Nb7—O2—O2xxv | 89.9911 (1) |
O2xxix—Ba2—O2xxv | 61.335 (2) | Nb4—O2—Nb7 | 177.1144 (1) |
O2xxix—Ba2—O2xxiv | 85.5779 (5) | Nb4—O2—Mn2 | 177.1144 (1) |
O2xxix—Ba2—O2xxiii | 112.344 (4) | Nb4—O2—O2xxv | 89.9924 (1) |
O2xxix—Ba2—O2xxii | 61.340 (2) | O2xix—O2—Nb4 | 134.888 (3) |
O2xxix—Ba2—O2xxi | 112.349 (4) | O2xix—O2—Nb7 | 43.117 (3) |
O2xxix—Ba2—O2xx | 85.5876 (5) | O2xix—O2—Mn2 | 43.117 (3) |
O2xxix—Ba2—O2 | 61.334 (2) | O2xix—O2—O2xxv | 120.000 |
O2xxix—Ba2—O2xix | 85.5771 (5) | O2xv—O2—O2xix | 60.011 |
O2xxix—Ba2—O3xiii | 118.685 (6) | O2xv—O2—Nb4 | 134.871 (3) |
O2xxix—Ba2—O3xi | 118.703 (6) | O2xv—O2—Nb7 | 43.111 (3) |
O2xxix—Ba2—O3xiv | 118.696 (6) | O2xv—O2—Mn2 | 43.111 (3) |
O2xxix—Ba2—O3xviii | 168.0271 (5) | O2xv—O2—O2xxv | 59.989 |
O2xxix—Ba2—O3xv | 118.678 (6) | O2xxiv—O2—O2xv | 60.000 |
O2xxix—Ba2—O3xvii | 168.0271 (5) | O2xxiv—O2—O2xix | 0.011 |
O2xxx—Ba2—O2xxix | 0.0106 (1) | O2xxiv—O2—Nb4 | 134.894 (3) |
O2xxx—Ba2—O2xxviii | 112.350 (4) | O2xxiv—O2—Nb7 | 43.111 (3) |
O2xxx—Ba2—O2xxvii | 61.335 (2) | O2xxiv—O2—Mn2 | 43.111 (3) |
O2xxx—Ba2—O2vi | 112.345 (4) | O2xxiv—O2—O2xxv | 119.989 |
O2xxx—Ba2—O2xxvi | 85.5779 (5) | O2xiv—O2—O2xxiv | 59.989 |
O2xxx—Ba2—O2xxv | 61.341 (2) | O2xiv—O2—O2xv | 0.0106 (1) |
O2xxx—Ba2—O2xxiv | 85.5885 (5) | O2xiv—O2—O2xix | 60.000 |
O2xxx—Ba2—O2xxiii | 112.349 (4) | O2xiv—O2—Nb4 | 134.877 (3) |
O2xxx—Ba2—O2xxii | 61.334 (2) | O2xiv—O2—Nb7 | 43.104 (3) |
O2xxx—Ba2—O2xxi | 112.344 (4) | O2xiv—O2—Mn2 | 43.104 (3) |
O2xxx—Ba2—O2xx | 85.5771 (5) | O2xiv—O2—O2xxv | 60.000 |
O2xxx—Ba2—O2 | 61.340 (2) | O3xv—O2—O2xiv | 88.5752 (1) |
O2xxx—Ba2—O2xix | 85.5876 (5) | O3xv—O2—O2xxiv | 60.328 (3) |
O2xxx—Ba2—O3xiii | 118.678 (6) | O3xv—O2—O2xv | 88.5811 (1) |
O2xxx—Ba2—O3xi | 118.696 (6) | O3xv—O2—O2xix | 60.324 (3) |
O2xxx—Ba2—O3xiv | 118.703 (6) | O3xv—O2—Nb4 | 136.534 (3) |
O2xxx—Ba2—O3xviii | 168.0271 (5) | O3xv—O2—Nb7 | 45.618 (2) |
O2xxx—Ba2—O3xv | 118.685 (6) | O3xv—O2—Mn2 | 45.618 (2) |
O2xxx—Ba2—O3xvii | 168.0271 (5) | O3xv—O2—O2xxv | 118.049 (3) |
O2xxxi—Ba2—O2xxx | 51.089 (6) | O3xix—O2—O3xv | 56.108 (6) |
O2xxxi—Ba2—O2xxix | 51.095 (6) | O3xix—O2—O2xiv | 60.321 (3) |
O2xxxi—Ba2—O2xxviii | 85.5779 (5) | O3xix—O2—O2xxiv | 88.5755 (1) |
O2xxxi—Ba2—O2xxvii | 85.5885 (5) | O3xix—O2—O2xv | 60.318 (3) |
O2xxxi—Ba2—O2vi | 61.335 (2) | O3xix—O2—O2xix | 88.5814 (1) |
O2xxxi—Ba2—O2xxvi | 61.341 (2) | O3xix—O2—Nb4 | 136.518 (3) |
O2xxxi—Ba2—O2xxv | 112.350 (4) | O3xix—O2—Nb7 | 45.611 (2) |
O2xxxi—Ba2—O2xxiv | 112.345 (4) | O3xix—O2—Mn2 | 45.611 (2) |
O2xxxi—Ba2—O2xxiii | 85.5771 (5) | O3xix—O2—O2xxv | 61.941 (3) |
O2xxxi—Ba2—O2xxii | 85.5876 (5) | O3xiv—O2—O3xix | 56.119 (6) |
O2xxxi—Ba2—O2xxi | 61.334 (2) | O3xiv—O2—O3xv | 0.0316 (1) |
O2xxxi—Ba2—O2xx | 61.340 (2) | O3xiv—O2—O2xiv | 88.5574 (1) |
O2xxxi—Ba2—O2 | 112.349 (4) | O3xiv—O2—O2xxiv | 60.296 (3) |
O2xxxi—Ba2—O2xix | 112.344 (4) | O3xiv—O2—O2xv | 88.5633 (1) |
O2xxxi—Ba2—O3xiii | 118.703 (6) | O3xiv—O2—O2xix | 60.293 (3) |
O2xxxi—Ba2—O3xi | 118.685 (6) | O3xiv—O2—Nb4 | 136.552 (3) |
O2xxxi—Ba2—O3xiv | 168.0271 (5) | O3xiv—O2—Nb7 | 45.598 (2) |
O2xxxi—Ba2—O3xviii | 118.678 (6) | O3xiv—O2—Mn2 | 45.598 (2) |
O2xxxi—Ba2—O3xv | 168.0271 (5) | O3xiv—O2—O2xxv | 118.060 (3) |
O2xxxi—Ba2—O3xvii | 118.696 (6) | O3xxiv—O2—O3xiv | 56.130 (6) |
O2xxxii—Ba2—O2xxxi | 0.0106 (1) | O3xxiv—O2—O3xix | 0.0316 (1) |
O2xxxii—Ba2—O2xxx | 51.083 (6) | O3xxiv—O2—O3xv | 56.119 (6) |
O2xxxii—Ba2—O2xxix | 51.089 (6) | O3xxiv—O2—O2xiv | 60.289 (3) |
O2xxxii—Ba2—O2xxviii | 85.5885 (5) | O3xxiv—O2—O2xxiv | 88.5577 (1) |
O2xxxii—Ba2—O2xxvii | 85.5779 (5) | O3xxiv—O2—O2xv | 60.286 (3) |
O2xxxii—Ba2—O2vi | 61.341 (2) | O3xxiv—O2—O2xix | 88.5636 (1) |
O2xxxii—Ba2—O2xxvi | 61.335 (2) | O3xxiv—O2—Nb4 | 136.536 (3) |
O2xxxii—Ba2—O2xxv | 112.345 (4) | O3xxiv—O2—Nb7 | 45.592 (2) |
O2xxxii—Ba2—O2xxiv | 112.350 (4) | O3xxiv—O2—Mn2 | 45.592 (2) |
O2xxxii—Ba2—O2xxiii | 85.5876 (5) | O3xxiv—O2—O2xxv | 61.930 (3) |
O2xxxii—Ba2—O2xxii | 85.5771 (5) | Ba2—O2—O3xxiv | 115.080 (4) |
O2xxxii—Ba2—O2xxi | 61.340 (2) | Ba2—O2—O3xiv | 59.051 (2) |
O2xxxii—Ba2—O2xx | 61.334 (2) | Ba2—O2—O3xix | 115.067 (4) |
O2xxxii—Ba2—O2 | 112.344 (4) | Ba2—O2—O3xv | 59.060 (2) |
O2xxxii—Ba2—O2xix | 112.349 (4) | Ba2—O2—O2xiv | 122.0171 (1) |
O2xxxii—Ba2—O3xiii | 118.696 (6) | Ba2—O2—O2xxiv | 62.1803 (1) |
O2xxxii—Ba2—O3xi | 118.678 (6) | Ba2—O2—O2xv | 122.0277 (1) |
O2xxxii—Ba2—O3xiv | 168.0271 (5) | Ba2—O2—O2xix | 62.1697 (1) |
O2xxxii—Ba2—O3xviii | 118.685 (6) | Ba2—O2—Nb4 | 90.5539 (6) |
O2xxxii—Ba2—O3xv | 168.0271 (5) | Ba2—O2—Nb7 | 89.6838 (6) |
O2xxxii—Ba2—O3xvii | 118.703 (6) | Ba2—O2—Mn2 | 89.6838 (6) |
O2xxxiii—Ba2—O2xxxii | 51.095 (6) | Ba2—O2—O2xxv | 175.5807 (5) |
O2xxxiii—Ba2—O2xxxi | 51.089 (6) | Ba2xlix—O2—Ba2 | 171.1624 (10) |
O2xxxiii—Ba2—O2xxx | 51.089 (6) | Ba2xlix—O2—O3xxiv | 59.041 (2) |
O2xxxiii—Ba2—O2xxix | 51.083 (6) | Ba2xlix—O2—O3xiv | 115.070 (4) |
O2xxxiii—Ba2—O2xxviii | 61.341 (2) | Ba2xlix—O2—O3xix | 59.050 (2) |
O2xxxiii—Ba2—O2xxvii | 112.345 (4) | Ba2xlix—O2—O3xv | 115.057 (4) |
O2xxxiii—Ba2—O2vi | 85.5885 (5) | Ba2xlix—O2—O2xiv | 62.1692 (1) |
O2xxxiii—Ba2—O2xxvi | 112.350 (4) | Ba2xlix—O2—O2xxiv | 122.0061 (1) |
O2xxxiii—Ba2—O2xxv | 85.5779 (5) | Ba2xlix—O2—O2xv | 62.1587 (1) |
O2xxxiii—Ba2—O2xxiv | 61.335 (2) | Ba2xlix—O2—O2xix | 122.0167 (1) |
O2xxxiii—Ba2—O2xxiii | 61.340 (2) | Ba2xlix—O2—Nb4 | 90.5386 (6) |
O2xxxiii—Ba2—O2xxii | 112.344 (4) | Ba2xlix—O2—Nb7 | 89.6661 (6) |
O2xxxiii—Ba2—O2xxi | 85.5876 (5) | Ba2xlix—O2—Mn2 | 89.6661 (6) |
O2xxxiii—Ba2—O2xx | 112.349 (4) | Ba2xlix—O2—O2xxv | 4.4184 (5) |
O2xxxiii—Ba2—O2 | 85.5771 (5) | Ba3—O2—Ba2xlix | 85.6122 (5) |
O2xxxiii—Ba2—O2xix | 61.334 (2) | Ba3—O2—Ba2 | 85.6222 (5) |
O2xxxiii—Ba2—O3xiii | 168.0271 (5) | Ba3—O2—O3xxiv | 60.059 (6) |
O2xxxiii—Ba2—O3xi | 168.0271 (5) | Ba3—O2—O3xiv | 60.062 (6) |
O2xxxiii—Ba2—O3xiv | 118.678 (6) | Ba3—O2—O3xix | 60.027 (6) |
O2xxxiii—Ba2—O3xviii | 118.703 (6) | Ba3—O2—O3xv | 60.030 (6) |
O2xxxiii—Ba2—O3xv | 118.696 (6) | Ba3—O2—O2xiv | 120.301 (3) |
O2xxxiii—Ba2—O3xvii | 118.685 (6) | Ba3—O2—O2xxiv | 120.311 (3) |
O2xxxiv—Ba2—O2xxxiii | 0.0106 (1) | Ba3—O2—O2xv | 120.297 (3) |
O2xxxiv—Ba2—O2xxxii | 51.089 (6) | Ba3—O2—O2xix | 120.307 (3) |
O2xxxiv—Ba2—O2xxxi | 51.083 (6) | Ba3—O2—Nb4 | 89.793 (8) |
O2xxxiv—Ba2—O2xxx | 51.095 (6) | Ba3—O2—Nb7 | 93.093 (8) |
O2xxxiv—Ba2—O2xxix | 51.089 (6) | Ba3—O2—Mn2 | 93.093 (8) |
O2xxxiv—Ba2—O2xxviii | 61.335 (2) | Ba3—O2—O2xxv | 89.9946 (1) |
O2xxxiv—Ba2—O2xxvii | 112.350 (4) | O2xxii—O2—Ba3 | 59.699 (3) |
O2xxxiv—Ba2—O2vi | 85.5779 (5) | O2xxii—O2—Ba2xlix | 117.8308 (1) |
O2xxxiv—Ba2—O2xxvi | 112.345 (4) | O2xxii—O2—Ba2 | 57.9829 (1) |
O2xxxiv—Ba2—O2xxv | 85.5885 (5) | O2xxii—O2—O3xxiv | 119.711 (3) |
O2xxxiv—Ba2—O2xxiv | 61.341 (2) | O2xxii—O2—O3xiv | 91.4426 (1) |
O2xxxiv—Ba2—O2xxiii | 61.334 (2) | O2xxii—O2—O3xix | 119.679 (3) |
O2xxxiv—Ba2—O2xxii | 112.349 (4) | O2xxii—O2—O3xv | 91.4248 (1) |
O2xxxiv—Ba2—O2xxi | 85.5771 (5) | O2xxii—O2—O2xiv | 180.000 |
O2xxxiv—Ba2—O2xx | 112.344 (4) | O2xxii—O2—O2xxiv | 120.011 |
O2xxxiv—Ba2—O2 | 85.5876 (5) | O2xxii—O2—O2xv | 179.989 |
O2xxxiv—Ba2—O2xix | 61.340 (2) | O2xxii—O2—O2xix | 120.000 |
O2xxxiv—Ba2—O3xiii | 168.0271 (5) | O2xxii—O2—Nb4 | 45.123 (3) |
O2xxxiv—Ba2—O3xi | 168.0271 (5) | O2xxii—O2—Nb7 | 136.896 (3) |
O2xxxiv—Ba2—O3xiv | 118.685 (6) | O2xxii—O2—Mn2 | 136.896 (3) |
O2xxxiv—Ba2—O3xviii | 118.696 (6) | O2xxii—O2—O2xxv | 120.000 |
O2xxxiv—Ba2—O3xv | 118.703 (6) | O2xxvii—O2—O2xxii | 0.0093 (1) |
O2xxxiv—Ba2—O3xvii | 118.678 (6) | O2xxvii—O2—Ba3 | 59.696 (3) |
O1iii—Ba3—O1ix | 1.8642 (1) | O2xxvii—O2—Ba2xlix | 117.8215 (1) |
O1v—Ba3—O1iii | 66.866 (6) | O2xxvii—O2—Ba2 | 57.9922 (1) |
O1v—Ba3—O1ix | 68.011 (6) | O2xxvii—O2—O3xxiv | 119.708 (3) |
O1xi—Ba3—O1v | 1.8642 (1) | O2xxvii—O2—O3xiv | 91.4478 (1) |
O1xi—Ba3—O1iii | 68.011 (6) | O2xxvii—O2—O3xix | 119.677 (3) |
O1xi—Ba3—O1ix | 69.115 (7) | O2xxvii—O2—O3xv | 91.4300 (1) |
O1xxxv—Ba3—O1xi | 68.011 (6) | O2xxvii—O2—O2xiv | 179.9907 (1) |
O1xxxv—Ba3—O1v | 69.115 (7) | O2xxvii—O2—O2xxiv | 120.020 |
O1xxxv—Ba3—O1iii | 68.011 (6) | O2xxvii—O2—O2xv | 179.980 |
O1xxxv—Ba3—O1ix | 66.866 (6) | O2xxvii—O2—O2xix | 120.009 |
O1xxxvi—Ba3—O1xxxv | 1.8642 (1) | O2xxvii—O2—Nb4 | 45.117 (3) |
O1xxxvi—Ba3—O1xi | 66.866 (6) | O2xxvii—O2—Nb7 | 136.902 (3) |
O1xxxvi—Ba3—O1v | 68.011 (6) | O2xxvii—O2—Mn2 | 136.902 (3) |
O1xxxvi—Ba3—O1iii | 69.115 (7) | O2xxvii—O2—O2xxv | 119.991 |
O1xxxvi—Ba3—O1ix | 68.011 (6) | O2xli—O2—O2xxvii | 60.000 |
O3xx—Ba3—O1xxxvi | 94.5725 (5) | O2xli—O2—O2xxii | 60.009 |
O3xx—Ba3—O1xxxv | 96.4367 (4) | O2xli—O2—Ba3 | 59.696 (3) |
O3xx—Ba3—O1xi | 58.033 (4) | O2xli—O2—Ba2xlix | 57.9740 (1) |
O3xx—Ba3—O1v | 59.001 (4) | O2xli—O2—Ba2 | 117.8396 (1) |
O3xx—Ba3—O1iii | 125.578 (2) | O2xli—O2—O3xxiv | 91.4312 (1) |
O3xx—Ba3—O1ix | 126.855 (2) | O2xli—O2—O3xiv | 119.710 (3) |
O3xiii—Ba3—O3xx | 52.5375 (1) | O2xli—O2—O3xix | 91.4134 (1) |
O3xiii—Ba3—O1xxxvi | 125.578 (2) | O2xli—O2—O3xv | 119.678 (3) |
O3xiii—Ba3—O1xxxv | 126.855 (2) | O2xli—O2—O2xiv | 119.991 |
O3xiii—Ba3—O1xi | 59.001 (4) | O2xli—O2—O2xxiv | 179.9801 (1) |
O3xiii—Ba3—O1v | 58.033 (4) | O2xli—O2—O2xv | 119.980 |
O3xiii—Ba3—O1iii | 94.5725 (5) | O2xli—O2—O2xix | 179.9907 (1) |
O3xiii—Ba3—O1ix | 96.4367 (4) | O2xli—O2—Nb4 | 45.117 (3) |
O3xix—Ba3—O3xiii | 119.4895 (1) | O2xli—O2—Nb7 | 136.877 (3) |
O3xix—Ba3—O3xx | 168.9878 (9) | O2xli—O2—Mn2 | 136.877 (3) |
O3xix—Ba3—O1xxxvi | 96.4367 (4) | O2xli—O2—O2xxv | 59.991 |
O3xix—Ba3—O1xxxv | 94.5725 (5) | O2xlii—O2—O2xli | 0.0093 (1) |
O3xix—Ba3—O1xi | 126.855 (2) | O2xlii—O2—O2xxvii | 59.991 |
O3xix—Ba3—O1v | 125.578 (2) | O2xlii—O2—O2xxii | 60.000 |
O3xix—Ba3—O1iii | 59.001 (4) | O2xlii—O2—Ba3 | 59.693 (3) |
O3xix—Ba3—O1ix | 58.033 (4) | O2xlii—O2—Ba2xlix | 57.9833 (1) |
O3xxxvii—Ba3—O3xix | 67.1192 (1) | O2xlii—O2—Ba2 | 117.8303 (1) |
O3xxxvii—Ba3—O3xiii | 168.9878 (9) | O2xlii—O2—O3xxiv | 91.4364 (1) |
O3xxxvii—Ba3—O3xx | 119.4895 (1) | O2xlii—O2—O3xiv | 119.707 (3) |
O3xxxvii—Ba3—O1xxxvi | 59.001 (4) | O2xlii—O2—O3xix | 91.4186 (1) |
O3xxxvii—Ba3—O1xxxv | 58.033 (4) | O2xlii—O2—O3xv | 119.676 (3) |
O3xxxvii—Ba3—O1xi | 125.578 (2) | O2xlii—O2—O2xiv | 120.000 |
O3xxxvii—Ba3—O1v | 126.855 (2) | O2xlii—O2—O2xxiv | 179.9894 (1) |
O3xxxvii—Ba3—O1iii | 96.4367 (4) | O2xlii—O2—O2xv | 119.989 |
O3xxxvii—Ba3—O1ix | 94.5725 (5) | O2xlii—O2—O2xix | 180.000 |
O3xxxviii—Ba3—O3xxxvii | 52.5375 (1) | O2xlii—O2—Nb4 | 45.112 (3) |
O3xxxviii—Ba3—O3xix | 119.4895 (1) | O2xlii—O2—Nb7 | 136.883 (3) |
O3xxxviii—Ba3—O3xiii | 119.4895 (1) | O2xlii—O2—Mn2 | 136.883 (3) |
O3xxxviii—Ba3—O3xx | 67.1192 (1) | O2xlii—O2—O2xxv | 60.000 |
O3xxxviii—Ba3—O1xxxvi | 58.033 (4) | O2xxix—O2—O2xlii | 90.000 |
O3xxxviii—Ba3—O1xxxv | 59.001 (4) | O2xxix—O2—O2xli | 90.0054 (1) |
O3xxxviii—Ba3—O1xi | 94.5725 (5) | O2xxix—O2—O2xxvii | 60.144 (3) |
O3xxxviii—Ba3—O1v | 96.4367 (4) | O2xxix—O2—O2xxii | 60.141 (3) |
O3xxxviii—Ba3—O1iii | 126.855 (2) | O2xxix—O2—Ba3 | 119.839 (6) |
O3xxxviii—Ba3—O1ix | 125.578 (2) | O2xxix—O2—Ba2xlix | 122.777 (2) |
O3xv—Ba3—O3xxxviii | 168.9878 (9) | O2xxix—O2—Ba2 | 63.167 (4) |
O3xv—Ba3—O3xxxvii | 119.4895 (1) | O2xxix—O2—O3xxiv | 178.1451 (1) |
O3xv—Ba3—O3xix | 52.5375 (1) | O2xxix—O2—O3xiv | 122.079 (6) |
O3xv—Ba3—O3xiii | 67.1192 (1) | O2xxix—O2—O3xix | 178.1420 (1) |
O3xv—Ba3—O3xx | 119.4895 (1) | O2xxix—O2—O3xv | 122.090 (6) |
O3xv—Ba3—O1xxxvi | 126.855 (2) | O2xxix—O2—O2xiv | 119.859 (3) |
O3xv—Ba3—O1xxxv | 125.578 (2) | O2xxix—O2—O2xxiv | 90.0061 (1) |
O3xv—Ba3—O1xi | 96.4367 (4) | O2xxix—O2—O2xv | 119.862 (3) |
O3xv—Ba3—O1v | 94.5725 (5) | O2xxix—O2—O2xix | 90.000 |
O3xv—Ba3—O1iii | 58.033 (4) | O2xxix—O2—Nb4 | 44.888 (3) |
O3xv—Ba3—O1ix | 59.001 (4) | O2xxix—O2—Nb7 | 133.044 (3) |
O3xxvi—Ba3—O3xv | 119.4920 (1) | O2xxix—O2—Mn2 | 133.044 (3) |
O3xxvi—Ba3—O3xxxviii | 67.1171 (1) | O2xxix—O2—O2xxv | 119.859 (3) |
O3xxvi—Ba3—O3xxxvii | 119.4877 (1) | O2xliv—O2—O2xxix | 59.727 (6) |
O3xxvi—Ba3—O3xix | 168.9911 (9) | O2xliv—O2—O2xlii | 60.138 (3) |
O3xxvi—Ba3—O3xiii | 52.5397 (1) | O2xliv—O2—O2xli | 60.135 (3) |
O3xxvi—Ba3—O3xx | 0.0033 (1) | O2xliv—O2—O2xxvii | 90.000 |
O3xxvi—Ba3—O1xxxvi | 94.5692 (5) | O2xliv—O2—O2xxii | 90.0054 (1) |
O3xxvi—Ba3—O1xxxv | 96.4334 (4) | O2xliv—O2—Ba3 | 119.830 (6) |
O3xxvi—Ba3—O1xi | 58.031 (4) | O2xliv—O2—Ba2xlix | 63.157 (4) |
O3xxvi—Ba3—O1v | 58.999 (4) | O2xliv—O2—Ba2 | 122.787 (2) |
O3xxvi—Ba3—O1iii | 125.577 (2) | O2xliv—O2—O3xxiv | 122.059 (6) |
O3xxvi—Ba3—O1ix | 126.854 (2) | O2xliv—O2—O3xiv | 178.1258 (1) |
O3xi—Ba3—O3xxvi | 52.5420 (1) | O2xliv—O2—O3xix | 122.070 (6) |
O3xi—Ba3—O3xv | 67.1171 (1) | O2xliv—O2—O3xv | 178.1226 (1) |
O3xi—Ba3—O3xxxviii | 119.4920 (1) | O2xliv—O2—O2xiv | 89.9946 (1) |
O3xi—Ba3—O3xxxvii | 168.9911 (9) | O2xliv—O2—O2xxiv | 119.858 (3) |
O3xi—Ba3—O3xix | 119.4877 (1) | O2xliv—O2—O2xv | 89.9885 (1) |
O3xi—Ba3—O3xiii | 0.0033 (1) | O2xliv—O2—O2xix | 119.862 (3) |
O3xi—Ba3—O3xx | 52.5397 (1) | O2xliv—O2—Nb4 | 44.883 (3) |
O3xi—Ba3—O1xxxvi | 125.577 (2) | O2xliv—O2—Nb7 | 133.027 (3) |
O3xi—Ba3—O1xxxv | 126.854 (2) | O2xliv—O2—Mn2 | 133.027 (3) |
O3xi—Ba3—O1xi | 58.999 (4) | O2xliv—O2—O2xxv | 60.132 (3) |
O3xi—Ba3—O1v | 58.031 (4) | O2xxx—O2—O2xliv | 59.730 (6) |
O3xi—Ba3—O1iii | 94.5692 (5) | O2xxx—O2—O2xxix | 0.0093 (1) |
O3xi—Ba3—O1ix | 96.4334 (4) | O2xxx—O2—O2xlii | 89.9946 (1) |
O3xxiv—Ba3—O3xi | 119.4901 (1) | O2xxx—O2—O2xli | 90.000 |
O3xxiv—Ba3—O3xxvi | 168.9944 (9) | O2xxx—O2—O2xxvii | 60.135 (3) |
O3xxiv—Ba3—O3xv | 52.5397 (1) | O2xxx—O2—O2xxii | 60.132 (3) |
O3xxiv—Ba3—O3xxxviii | 119.4877 (1) | O2xxx—O2—Ba3 | 119.830 (6) |
O3xxiv—Ba3—O3xxxvii | 67.1171 (1) | O2xxx—O2—Ba2xlix | 122.779 (2) |
O3xxiv—Ba3—O3xix | 0.0033 (1) | O2xxx—O2—Ba2 | 63.163 (4) |
O3xxiv—Ba3—O3xiii | 119.4920 (1) | O2xxx—O2—O3xxiv | 178.1444 (1) |
O3xxiv—Ba3—O3xx | 168.9911 (9) | O2xxx—O2—O3xiv | 122.076 (6) |
O3xxiv—Ba3—O1xxxvi | 96.4334 (4) | O2xxx—O2—O3xix | 178.1412 (1) |
O3xxiv—Ba3—O1xxxv | 94.5692 (5) | O2xxx—O2—O3xv | 122.087 (6) |
O3xxiv—Ba3—O1xi | 126.854 (2) | O2xxx—O2—O2xiv | 119.868 (3) |
O3xxiv—Ba3—O1v | 125.577 (2) | O2xxx—O2—O2xxiv | 90.0115 (1) |
O3xxiv—Ba3—O1iii | 58.999 (4) | O2xxx—O2—O2xv | 119.872 (3) |
O3xxiv—Ba3—O1ix | 58.031 (4) | O2xxx—O2—O2xix | 90.0054 (1) |
O3xxxix—Ba3—O3xxiv | 67.1151 (1) | O2xxx—O2—Nb4 | 44.883 (3) |
O3xxxix—Ba3—O3xi | 168.9944 (9) | O2xxx—O2—Nb7 | 133.050 (3) |
O3xxxix—Ba3—O3xxvi | 119.4901 (1) | O2xxx—O2—Mn2 | 133.050 (3) |
O3xxxix—Ba3—O3xv | 119.4877 (1) | O2xxx—O2—O2xxv | 119.862 (3) |
O3xxxix—Ba3—O3xxxviii | 52.5397 (1) | O2xliii—O2—O2xxx | 59.733 (6) |
O3xxxix—Ba3—O3xxxvii | 0.0033 (1) | O2xliii—O2—O2xliv | 0.0093 (1) |
O3xxxix—Ba3—O3xix | 67.1171 (1) | O2xliii—O2—O2xxix | 59.730 (6) |
O3xxxix—Ba3—O3xiii | 168.9911 (9) | O2xliii—O2—O2xlii | 60.129 (3) |
O3xxxix—Ba3—O3xx | 119.4920 (1) | O2xliii—O2—O2xli | 60.126 (3) |
O3xxxix—Ba3—O1xxxvi | 58.999 (4) | O2xliii—O2—O2xxvii | 89.9946 (1) |
O3xxxix—Ba3—O1xxxv | 58.031 (4) | O2xliii—O2—O2xxii | 90.000 |
O3xxxix—Ba3—O1xi | 125.577 (2) | O2xliii—O2—Ba3 | 119.821 (6) |
O3xxxix—Ba3—O1v | 126.854 (2) | O2xliii—O2—Ba2xlix | 63.154 (4) |
O3xxxix—Ba3—O1iii | 96.4334 (4) | O2xliii—O2—Ba2 | 122.789 (2) |
O3xxxix—Ba3—O1ix | 94.5692 (5) | O2xliii—O2—O3xxiv | 122.056 (6) |
O3xl—Ba3—O3xxxix | 52.5420 (1) | O2xliii—O2—O3xiv | 178.1251 (1) |
O3xl—Ba3—O3xxiv | 119.4901 (1) | O2xliii—O2—O3xix | 122.067 (6) |
O3xl—Ba3—O3xi | 119.4901 (1) | O2xliii—O2—O3xv | 178.1218 (1) |
O3xl—Ba3—O3xxvi | 67.1151 (1) | O2xliii—O2—O2xiv | 90.000 |
O3xl—Ba3—O3xv | 168.9911 (9) | O2xliii—O2—O2xxiv | 119.868 (3) |
O3xl—Ba3—O3xxxviii | 0.0033 (1) | O2xliii—O2—O2xv | 89.9939 (1) |
O3xl—Ba3—O3xxxvii | 52.5397 (1) | O2xliii—O2—O2xix | 119.871 (3) |
O3xl—Ba3—O3xix | 119.4920 (1) | O2xliii—O2—Nb4 | 44.877 (3) |
O3xl—Ba3—O3xiii | 119.4877 (1) | O2xliii—O2—Nb7 | 133.032 (3) |
O3xl—Ba3—O3xx | 67.1171 (1) | O2xliii—O2—Mn2 | 133.032 (3) |
O3xl—Ba3—O1xxxvi | 58.031 (4) | O2xliii—O2—O2xxv | 60.129 (3) |
O3xl—Ba3—O1xxxv | 58.999 (4) | Ba2xxxiii—O2—O2xliii | 55.505 (6) |
O3xl—Ba3—O1xi | 94.5692 (5) | Ba2xxxiii—O2—O2xxx | 55.508 (6) |
O3xl—Ba3—O1v | 96.4334 (4) | Ba2xxxiii—O2—O2xliv | 55.496 (6) |
O3xl—Ba3—O1iii | 126.854 (2) | Ba2xxxiii—O2—O2xxix | 55.499 (6) |
O3xl—Ba3—O1ix | 125.577 (2) | Ba2xxxiii—O2—O2xlii | 115.542 (3) |
O3xiv—Ba3—O3xl | 168.9944 (9) | Ba2xxxiii—O2—O2xli | 115.539 (3) |
O3xiv—Ba3—O3xxxix | 119.4901 (1) | Ba2xxxiii—O2—O2xxvii | 115.550 (3) |
O3xiv—Ba3—O3xxiv | 52.5420 (1) | Ba2xxxiii—O2—O2xxii | 115.547 (3) |
O3xiv—Ba3—O3xi | 67.1151 (1) | Ba2xxxiii—O2—Ba3 | 174.2255 (3) |
O3xiv—Ba3—O3xxvi | 119.4901 (1) | Ba2xxxiii—O2—Ba2xlix | 94.4115 (5) |
O3xiv—Ba3—O3xv | 0.0033 (1) | Ba2xxxiii—O2—Ba2 | 94.4229 (5) |
O3xiv—Ba3—O3xxxviii | 168.9911 (9) | Ba2xxxiii—O2—O3xxiv | 124.729 (6) |
O3xiv—Ba3—O3xxxvii | 119.4920 (1) | Ba2xxxiii—O2—O3xiv | 124.739 (6) |
O3xiv—Ba3—O3xix | 52.5397 (1) | Ba2xxxiii—O2—O3xix | 124.761 (6) |
O3xiv—Ba3—O3xiii | 67.1171 (1) | Ba2xxxiii—O2—O3xv | 124.771 (6) |
O3xiv—Ba3—O3xx | 119.4877 (1) | Ba2xxxiii—O2—O2xiv | 64.453 (3) |
O3xiv—Ba3—O1xxxvi | 126.854 (2) | Ba2xxxiii—O2—O2xxiv | 64.455 (3) |
O3xiv—Ba3—O1xxxv | 125.577 (2) | Ba2xxxiii—O2—O2xv | 64.455 (3) |
O3xiv—Ba3—O1xi | 96.4334 (4) | Ba2xxxiii—O2—O2xix | 64.458 (3) |
O3xiv—Ba3—O1v | 94.5692 (5) | Ba2xxxiii—O2—Nb4 | 84.432 (7) |
O3xiv—Ba3—O1iii | 58.031 (4) | Ba2xxxiii—O2—Nb7 | 92.682 (7) |
O3xiv—Ba3—O1ix | 58.999 (4) | Ba2xxxiii—O2—Mn2 | 92.682 (7) |
O2xli—Ba3—O3xiv | 115.173 (4) | Ba2xxxiii—O2—O2xxv | 89.9947 (1) |
O2xli—Ba3—O3xl | 54.614 (3) | Mn1—O3—O3xxv | 89.9739 (1) |
O2xli—Ba3—O3xxxix | 54.608 (3) | Nb7—O3—Mn1 | 79.257 (8) |
O2xli—Ba3—O3xxiv | 88.7756 (8) | Nb7—O3—O3xxv | 89.9746 (1) |
O2xli—Ba3—O3xi | 115.180 (4) | Mn2—O3—Nb7 | 0.000 |
O2xli—Ba3—O3xxvi | 88.7865 (8) | Mn2—O3—Mn1 | 79.257 (8) |
O2xli—Ba3—O3xv | 115.170 (4) | Mn2—O3—O3xxv | 89.9746 (1) |
O2xli—Ba3—O3xxxviii | 54.611 (3) | O3xiv—O3—Mn2 | 48.867 (3) |
O2xli—Ba3—O3xxxvii | 54.605 (3) | O3xiv—O3—Nb7 | 48.867 (3) |
O2xli—Ba3—O3xix | 88.7749 (8) | O3xiv—O3—Mn1 | 47.500 (3) |
O2xli—Ba3—O3xiii | 115.177 (4) | O3xiv—O3—O3xxv | 120.000 |
O2xli—Ba3—O3xx | 88.7857 (8) | O3xv—O3—O3xiv | 0.0335 (1) |
O2xli—Ba3—O1xxxvi | 104.145 (8) | O3xv—O3—Mn2 | 48.850 (3) |
O2xli—Ba3—O1xxxv | 104.145 (8) | O3xv—O3—Nb7 | 48.850 (3) |
O2xli—Ba3—O1xi | 143.173 (3) | O3xv—O3—Mn1 | 47.483 (3) |
O2xli—Ba3—O1v | 144.772 (3) | O3xv—O3—O3xxv | 119.967 |
O2xli—Ba3—O1iii | 144.761 (3) | O3xxiv—O3—O3xv | 60.000 |
O2xli—Ba3—O1ix | 143.162 (3) | O3xxiv—O3—O3xiv | 60.033 |
O2xlii—Ba3—O2xli | 0.0109 (1) | O3xxiv—O3—Mn2 | 48.850 (3) |
O2xlii—Ba3—O3xiv | 115.180 (4) | O3xxiv—O3—Nb7 | 48.850 (3) |
O2xlii—Ba3—O3xl | 54.608 (3) | O3xxiv—O3—Mn1 | 47.483 (3) |
O2xlii—Ba3—O3xxxix | 54.614 (3) | O3xxiv—O3—O3xxv | 59.967 |
O2xlii—Ba3—O3xxiv | 88.7865 (8) | O3xix—O3—O3xxiv | 0.0335 (1) |
O2xlii—Ba3—O3xi | 115.173 (4) | O3xix—O3—O3xv | 59.967 |
O2xlii—Ba3—O3xxvi | 88.7756 (8) | O3xix—O3—O3xiv | 60.000 |
O2xlii—Ba3—O3xv | 115.177 (4) | O3xix—O3—Mn2 | 48.833 (3) |
O2xlii—Ba3—O3xxxviii | 54.605 (3) | O3xix—O3—Nb7 | 48.833 (3) |
O2xlii—Ba3—O3xxxvii | 54.611 (3) | O3xix—O3—Mn1 | 47.465 (3) |
O2xlii—Ba3—O3xix | 88.7857 (8) | O3xix—O3—O3xxv | 60.000 |
O2xlii—Ba3—O3xiii | 115.170 (4) | O2xxiv—O3—O3xix | 91.4248 (1) |
O2xlii—Ba3—O3xx | 88.7749 (8) | O2xxiv—O3—O3xxiv | 91.4435 (1) |
O2xlii—Ba3—O1xxxvi | 104.145 (8) | O2xxiv—O3—O3xv | 61.963 (3) |
O2xlii—Ba3—O1xxxv | 104.145 (8) | O2xxiv—O3—O3xiv | 61.951 (3) |
O2xlii—Ba3—O1xi | 143.162 (3) | O2xxiv—O3—Mn2 | 42.718 (3) |
O2xlii—Ba3—O1v | 144.761 (3) | O2xxiv—O3—Nb7 | 42.718 (3) |
O2xlii—Ba3—O1iii | 144.772 (3) | O2xxiv—O3—Mn1 | 108.575 (6) |
O2xlii—Ba3—O1ix | 143.173 (3) | O2xxiv—O3—O3xxv | 119.676 (3) |
O2xxvii—Ba3—O2xlii | 60.602 (6) | O2xix—O3—O2xxiv | 0.0107 (1) |
O2xxvii—Ba3—O2xli | 60.608 (6) | O2xix—O3—O3xix | 91.4186 (1) |
O2xxvii—Ba3—O3xiv | 88.7865 (8) | O2xix—O3—O3xxiv | 91.4373 (1) |
O2xxvii—Ba3—O3xl | 88.7756 (8) | O2xix—O3—O3xv | 61.952 (3) |
O2xxvii—Ba3—O3xxxix | 115.173 (4) | O2xix—O3—O3xiv | 61.941 (3) |
O2xxvii—Ba3—O3xxiv | 115.180 (4) | O2xix—O3—Mn2 | 42.712 (3) |
O2xxvii—Ba3—O3xi | 54.614 (3) | O2xix—O3—Nb7 | 42.712 (3) |
O2xxvii—Ba3—O3xxvi | 54.608 (3) | O2xix—O3—Mn1 | 108.565 (6) |
O2xxvii—Ba3—O3xv | 88.7857 (8) | O2xix—O3—O3xxv | 119.679 (3) |
O2xxvii—Ba3—O3xxxviii | 88.7749 (8) | O2xiv—O3—O2xix | 59.386 (6) |
O2xxvii—Ba3—O3xxxvii | 115.170 (4) | O2xiv—O3—O2xxiv | 59.383 (6) |
O2xxvii—Ba3—O3xix | 115.177 (4) | O2xiv—O3—O3xix | 61.940 (3) |
O2xxvii—Ba3—O3xiii | 54.611 (3) | O2xiv—O3—O3xxiv | 61.929 (3) |
O2xxvii—Ba3—O3xx | 54.605 (3) | O2xiv—O3—O3xv | 91.4239 (1) |
O2xxvii—Ba3—O1xxxvi | 143.162 (3) | O2xiv—O3—O3xiv | 91.4426 (1) |
O2xxvii—Ba3—O1xxxv | 144.761 (3) | O2xiv—O3—Mn2 | 42.700 (3) |
O2xxvii—Ba3—O1xi | 104.145 (8) | O2xiv—O3—Nb7 | 42.700 (3) |
O2xxvii—Ba3—O1v | 104.145 (8) | O2xiv—O3—Mn1 | 108.542 (6) |
O2xxvii—Ba3—O1iii | 143.173 (3) | O2xiv—O3—O3xxv | 60.293 (3) |
O2xxvii—Ba3—O1ix | 144.772 (3) | O2xv—O3—O2xiv | 0.0107 (1) |
O2xxii—Ba3—O2xxvii | 0.0109 (1) | O2xv—O3—O2xix | 59.390 (6) |
O2xxii—Ba3—O2xlii | 60.608 (6) | O2xv—O3—O2xxiv | 59.386 (6) |
O2xxii—Ba3—O2xli | 60.614 (6) | O2xv—O3—O3xix | 61.930 (3) |
O2xxii—Ba3—O3xiv | 88.7756 (8) | O2xv—O3—O3xxiv | 61.918 (3) |
O2xxii—Ba3—O3xl | 88.7865 (8) | O2xv—O3—O3xv | 91.4177 (1) |
O2xxii—Ba3—O3xxxix | 115.180 (4) | O2xv—O3—O3xiv | 91.4364 (1) |
O2xxii—Ba3—O3xxiv | 115.173 (4) | O2xv—O3—Mn2 | 42.695 (3) |
O2xxii—Ba3—O3xi | 54.608 (3) | O2xv—O3—Nb7 | 42.695 (3) |
O2xxii—Ba3—O3xxvi | 54.614 (3) | O2xv—O3—Mn1 | 108.531 (6) |
O2xxii—Ba3—O3xv | 88.7749 (8) | O2xv—O3—O3xxv | 60.289 (3) |
O2xxii—Ba3—O3xxxviii | 88.7857 (8) | Ba2l—O3—O2xv | 63.468 (6) |
O2xxii—Ba3—O3xxxvii | 115.177 (4) | Ba2l—O3—O2xiv | 63.458 (6) |
O2xxii—Ba3—O3xix | 115.170 (4) | Ba2l—O3—O2xix | 63.479 (6) |
O2xxii—Ba3—O3xiii | 54.605 (3) | Ba2l—O3—O2xxiv | 63.469 (6) |
O2xxii—Ba3—O3xx | 54.611 (3) | Ba2l—O3—O3xix | 125.273 (3) |
O2xxii—Ba3—O1xxxvi | 143.173 (3) | Ba2l—O3—O3xxiv | 125.260 (3) |
O2xxii—Ba3—O1xxxv | 144.772 (3) | Ba2l—O3—O3xv | 125.309 (3) |
O2xxii—Ba3—O1xi | 104.145 (8) | Ba2l—O3—O3xiv | 125.295 (3) |
O2xxii—Ba3—O1v | 104.145 (8) | Ba2l—O3—Mn2 | 91.285 (8) |
O2xxii—Ba3—O1iii | 143.162 (3) | Ba2l—O3—Nb7 | 91.285 (8) |
O2xxii—Ba3—O1ix | 144.761 (3) | Ba2l—O3—Mn1 | 170.5417 (1) |
O2xxv—Ba3—O2xxii | 60.608 (6) | Ba2l—O3—O3xxv | 89.9821 (1) |
O2xxv—Ba3—O2xxvii | 60.614 (6) | O1viii—O3—Ba2l | 143.546 (3) |
O2xxv—Ba3—O2xlii | 60.608 (6) | O1viii—O3—O2xv | 150.486 (3) |
O2xxv—Ba3—O2xli | 60.602 (6) | O1viii—O3—O2xiv | 150.496 (3) |
O2xxv—Ba3—O3xiv | 54.614 (3) | O1viii—O3—O2xix | 114.930 (7) |
O2xxv—Ba3—O3xl | 115.173 (4) | O1viii—O3—O2xxiv | 114.939 (7) |
O2xxv—Ba3—O3xxxix | 88.7756 (8) | O1viii—O3—O3xix | 90.5864 (1) |
O2xxv—Ba3—O3xxiv | 54.608 (3) | O1viii—O3—O3xxiv | 90.6037 (1) |
O2xxv—Ba3—O3xi | 88.7865 (8) | O1viii—O3—O3xv | 63.723 (3) |
O2xxv—Ba3—O3xxvi | 115.180 (4) | O1viii—O3—O3xiv | 63.713 (3) |
O2xxv—Ba3—O3xv | 54.611 (3) | O1viii—O3—Mn2 | 111.515 (6) |
O2xxv—Ba3—O3xxxviii | 115.170 (4) | O1viii—O3—Nb7 | 111.515 (6) |
O2xxv—Ba3—O3xxxvii | 88.7749 (8) | O1viii—O3—Mn1 | 43.127 (3) |
O2xxv—Ba3—O3xix | 54.605 (3) | O1viii—O3—O3xxv | 116.943 (3) |
O2xxv—Ba3—O3xiii | 88.7857 (8) | O1xlvii—O3—O1viii | 53.918 (6) |
O2xxv—Ba3—O3xx | 115.177 (4) | O1xlvii—O3—Ba2l | 143.497 (3) |
O2xxv—Ba3—O1xxxvi | 144.761 (3) | O1xlvii—O3—O2xv | 114.877 (7) |
O2xxv—Ba3—O1xxxv | 143.162 (3) | O1xlvii—O3—O2xiv | 114.886 (7) |
O2xxv—Ba3—O1xi | 144.772 (3) | O1xlvii—O3—O2xix | 150.492 (3) |
O2xxv—Ba3—O1v | 143.173 (3) | O1xlvii—O3—O2xxiv | 150.502 (3) |
O2xxv—Ba3—O1iii | 104.145 (8) | O1xlvii—O3—O3xix | 63.701 (3) |
O2xxv—Ba3—O1ix | 104.145 (8) | O1xlvii—O3—O3xxiv | 63.691 (3) |
O2—Ba3—O2xxv | 0.0109 (1) | O1xlvii—O3—O3xv | 90.5867 (1) |
O2—Ba3—O2xxii | 60.602 (6) | O1xlvii—O3—O3xiv | 90.6040 (1) |
O2—Ba3—O2xxvii | 60.608 (6) | O1xlvii—O3—Mn2 | 111.484 (6) |
O2—Ba3—O2xlii | 60.614 (6) | O1xlvii—O3—Nb7 | 111.484 (6) |
O2—Ba3—O2xli | 60.608 (6) | O1xlvii—O3—Mn1 | 43.110 (3) |
O2—Ba3—O3xiv | 54.608 (3) | O1xlvii—O3—O3xxv | 63.025 (3) |
O2—Ba3—O3xl | 115.180 (4) | O1i—O3—O1xlvii | 54.564 (6) |
O2—Ba3—O3xxxix | 88.7865 (8) | O1i—O3—O1viii | 1.6847 (1) |
O2—Ba3—O3xxiv | 54.614 (3) | O1i—O3—Ba2l | 144.218 (3) |
O2—Ba3—O3xi | 88.7756 (8) | O1i—O3—O2xv | 149.098 (3) |
O2—Ba3—O3xxvi | 115.173 (4) | O1i—O3—O2xiv | 149.107 (3) |
O2—Ba3—O3xv | 54.605 (3) | O1i—O3—O2xix | 113.565 (7) |
O2—Ba3—O3xxxviii | 115.177 (4) | O1i—O3—O2xxiv | 113.574 (7) |
O2—Ba3—O3xxxvii | 88.7857 (8) | O1i—O3—O3xix | 89.6383 (1) |
O2—Ba3—O3xix | 54.611 (3) | O1i—O3—O3xxiv | 89.6563 (1) |
O2—Ba3—O3xiii | 88.7749 (8) | O1i—O3—O3xv | 62.038 (3) |
O2—Ba3—O3xx | 115.170 (4) | O1i—O3—O3xiv | 62.028 (3) |
O2—Ba3—O1xxxvi | 144.772 (3) | O1i—O3—Mn2 | 109.858 (6) |
O2—Ba3—O1xxxv | 143.173 (3) | O1i—O3—Nb7 | 109.858 (6) |
O2—Ba3—O1xi | 144.761 (3) | O1i—O3—Mn1 | 42.177 (3) |
O2—Ba3—O1v | 143.162 (3) | O1i—O3—O3xxv | 117.563 (3) |
O2—Ba3—O1iii | 104.145 (8) | O1—O3—O1i | 55.157 (6) |
O2—Ba3—O1ix | 104.145 (8) | O1—O3—O1xlvii | 1.6840 (1) |
O2—Nb4—O2xliii | 90.245 (5) | O1—O3—O1viii | 54.563 (6) |
O2xliv—Nb4—O2 | 90.235 (5) | O1—O3—Ba2l | 144.167 (3) |
O2xliv—Nb4—O2xliii | 0.0152 (1) | O1—O3—O2xv | 113.513 (7) |
O2xxv—Nb4—O2xliv | 90.224 (5) | O1—O3—O2xiv | 113.522 (7) |
O2xxv—Nb4—O2 | 0.0152 (1) | O1—O3—O2xix | 149.102 (3) |
O2xxv—Nb4—O2xliii | 90.235 (5) | O1—O3—O2xxiv | 149.111 (3) |
O2xlv—Nb4—O2xxv | 179.9848 (1) | O1—O3—O3xix | 62.017 (3) |
O2xlv—Nb4—O2xliv | 89.765 (5) | O1—O3—O3xxiv | 62.007 (3) |
O2xlv—Nb4—O2 | 180.0000 (1) | O1—O3—O3xv | 89.6378 (1) |
O2xlv—Nb4—O2xliii | 89.755 (5) | O1—O3—O3xiv | 89.6559 (1) |
O2xxii—Nb4—O2xlv | 90.245 (5) | O1—O3—Mn2 | 109.827 (6) |
O2xxii—Nb4—O2xxv | 89.765 (5) | O1—O3—Nb7 | 109.827 (6) |
O2xxii—Nb4—O2xliv | 179.9848 (1) | O1—O3—Mn1 | 42.159 (3) |
O2xxii—Nb4—O2 | 89.755 (5) | O1—O3—O3xxv | 62.406 (3) |
O2xxii—Nb4—O2xliii | 180.0000 (1) | Ba3liv—O3—O1 | 114.709 (4) |
O2xxvii—Nb4—O2xxii | 0.0152 (1) | Ba3liv—O3—O1i | 59.758 (2) |
O2xxvii—Nb4—O2xlv | 90.235 (5) | Ba3liv—O3—O1xlvii | 113.951 (4) |
O2xxvii—Nb4—O2xxv | 89.776 (5) | Ba3liv—O3—O1viii | 60.226 (2) |
O2xxvii—Nb4—O2xliv | 180.000 | Ba3liv—O3—Ba2l | 90.6515 (8) |
O2xxvii—Nb4—O2 | 89.765 (5) | Ba3liv—O3—O2xv | 124.700 (3) |
O2xxvii—Nb4—O2xliii | 179.9848 (1) | Ba3liv—O3—O2xiv | 124.696 (3) |
O2xlvi—Nb4—O2xxvii | 90.224 (5) | Ba3liv—O3—O2xix | 65.361 (4) |
O2xlvi—Nb4—O2xxii | 90.235 (5) | Ba3liv—O3—O2xxiv | 65.365 (4) |
O2xlvi—Nb4—O2xlv | 0.0152 (1) | Ba3liv—O3—O3xix | 123.5596 (1) |
O2xlvi—Nb4—O2xxv | 180.0000 (1) | Ba3liv—O3—O3xxiv | 123.5930 (1) |
O2xlvi—Nb4—O2xliv | 89.776 (5) | Ba3liv—O3—O3xv | 63.7646 (1) |
O2xlvi—Nb4—O2 | 179.9848 (1) | Ba3liv—O3—O3xiv | 63.7313 (1) |
O2xlvi—Nb4—O2xliii | 89.765 (5) | Ba3liv—O3—Mn2 | 95.4791 (4) |
O2xxix—Nb4—O2xlvi | 89.765 (5) | Ba3liv—O3—Nb7 | 95.4791 (4) |
O2xxix—Nb4—O2xxvii | 90.245 (5) | Ba3liv—O3—Mn1 | 90.2983 (7) |
O2xxix—Nb4—O2xxii | 90.235 (5) | Ba3liv—O3—O3xxv | 174.4939 (4) |
O2xxix—Nb4—O2xlv | 89.776 (5) | Ba3l—O3—Ba3liv | 168.9911 (9) |
O2xxix—Nb4—O2xxv | 90.235 (5) | Ba3l—O3—O1 | 59.728 (2) |
O2xxix—Nb4—O2xliv | 89.755 (5) | Ba3l—O3—O1i | 114.680 (4) |
O2xxix—Nb4—O2 | 90.224 (5) | Ba3l—O3—O1xlvii | 60.197 (2) |
O2xxix—Nb4—O2xliii | 89.765 (5) | Ba3l—O3—O1viii | 113.922 (4) |
O2xxx—Nb4—O2xxix | 0.0152 (1) | Ba3l—O3—Ba2l | 90.6155 (8) |
O2xxx—Nb4—O2xlvi | 89.755 (5) | Ba3l—O3—O2xv | 65.327 (4) |
O2xxx—Nb4—O2xxvii | 90.235 (5) | Ba3l—O3—O2xiv | 65.330 (4) |
O2xxx—Nb4—O2xxii | 90.224 (5) | Ba3l—O3—O2xix | 124.665 (3) |
O2xxx—Nb4—O2xlv | 89.765 (5) | Ba3l—O3—O2xxiv | 124.661 (3) |
O2xxx—Nb4—O2xxv | 90.245 (5) | Ba3l—O3—O3xix | 63.7290 (1) |
O2xxx—Nb4—O2xliv | 89.765 (5) | Ba3l—O3—O3xxiv | 63.6956 (1) |
O2xxx—Nb4—O2 | 90.235 (5) | Ba3l—O3—O3xv | 123.5242 (1) |
O2xxx—Nb4—O2xliii | 89.776 (5) | Ba3l—O3—O3xiv | 123.5575 (1) |
O2xlii—Nb4—O2xxx | 179.9848 (1) | Ba3l—O3—Mn2 | 95.4249 (4) |
O2xlii—Nb4—O2xxix | 180.000 | Ba3l—O3—Nb7 | 95.4249 (4) |
O2xlii—Nb4—O2xlvi | 90.235 (5) | Ba3l—O3—Mn1 | 90.2462 (7) |
O2xlii—Nb4—O2xxvii | 89.755 (5) | Ba3l—O3—O3xxv | 5.5028 (4) |
O2xlii—Nb4—O2xxii | 89.765 (5) | Ba1l—O3—Ba3l | 84.4928 (4) |
O2xlii—Nb4—O2xlv | 90.224 (5) | Ba1l—O3—Ba3liv | 84.5223 (4) |
O2xlii—Nb4—O2xxv | 89.765 (5) | Ba1l—O3—O1 | 60.112 (6) |
O2xlii—Nb4—O2xliv | 90.245 (5) | Ba1l—O3—O1i | 60.120 (6) |
O2xlii—Nb4—O2 | 89.776 (5) | Ba1l—O3—O1xlvii | 58.432 (6) |
O2xlii—Nb4—O2xliii | 90.235 (5) | Ba1l—O3—O1viii | 58.439 (6) |
O2xli—Nb4—O2xlii | 0.0152 (1) | Ba1l—O3—Ba2l | 100.401 (8) |
O2xli—Nb4—O2xxx | 180.0000 (1) | Ba1l—O3—O2xv | 144.409 (3) |
O2xli—Nb4—O2xxix | 179.9848 (1) | Ba1l—O3—O2xiv | 144.406 (3) |
O2xli—Nb4—O2xlvi | 90.245 (5) | Ba1l—O3—O2xix | 144.462 (3) |
O2xli—Nb4—O2xxvii | 89.765 (5) | Ba1l—O3—O2xxiv | 144.459 (3) |
O2xli—Nb4—O2xxii | 89.776 (5) | Ba1l—O3—O3xix | 122.020 (3) |
O2xli—Nb4—O2xlv | 90.235 (5) | Ba1l—O3—O3xxiv | 122.008 (3) |
O2xli—Nb4—O2xxv | 89.755 (5) | Ba1l—O3—O3xv | 122.052 (3) |
O2xli—Nb4—O2xliv | 90.235 (5) | Ba1l—O3—O3xiv | 122.040 (3) |
O2xli—Nb4—O2 | 89.765 (5) | Ba1l—O3—Mn2 | 168.3144 (1) |
O2xli—Nb4—O2xliii | 90.224 (5) | Ba1l—O3—Nb7 | 168.3144 (1) |
O3xix—Mn1—O3xxiv | 0.0523 (1) | Ba1l—O3—Mn1 | 89.058 (8) |
O3xiv—Mn1—O3xix | 85.035 (6) | Ba1l—O3—O3xxv | 89.9836 (1) |
O3xiv—Mn1—O3xxiv | 85.070 (6) | O3lv—O3—Ba1l | 57.980 (3) |
O3xv—Mn1—O3xiv | 0.0523 (1) | O3lv—O3—Ba3l | 116.2710 (1) |
O3xv—Mn1—O3xix | 84.999 (6) | O3lv—O3—Ba3liv | 56.4404 (1) |
O3xv—Mn1—O3xxiv | 85.035 (6) | O3lv—O3—O1 | 117.983 (3) |
O3—Mn1—O3xv | 85.035 (6) | O3lv—O3—O1i | 90.3617 (1) |
O3—Mn1—O3xiv | 84.999 (6) | O3lv—O3—O1xlvii | 116.299 (3) |
O3—Mn1—O3xix | 85.070 (6) | O3lv—O3—O1viii | 89.4136 (1) |
O3—Mn1—O3xxiv | 85.035 (6) | O3lv—O3—Ba2l | 54.727 (3) |
O3xxv—Mn1—O3 | 0.0523 (1) | O3lv—O3—O2xv | 118.070 (3) |
O3xxv—Mn1—O3xv | 85.070 (6) | O3lv—O3—O2xiv | 118.060 (3) |
O3xxv—Mn1—O3xiv | 85.035 (6) | O3lv—O3—O2xix | 88.5814 (1) |
O3xxv—Mn1—O3xix | 85.035 (6) | O3lv—O3—O2xxiv | 88.5752 (1) |
O3xxv—Mn1—O3xxiv | 84.999 (6) | O3lv—O3—O3xix | 180.000 |
O1viii—Mn1—O3xxv | 94.190 (6) | O3lv—O3—O3xxiv | 179.9665 (1) |
O1viii—Mn1—O3 | 94.155 (6) | O3lv—O3—O3xv | 120.033 |
O1viii—Mn1—O3xv | 96.079 (6) | O3lv—O3—O3xiv | 120.000 |
O1viii—Mn1—O3xiv | 96.043 (6) | O3lv—O3—Mn2 | 131.167 (3) |
O1viii—Mn1—O3xix | 178.6191 (1) | O3lv—O3—Nb7 | 131.167 (3) |
O1viii—Mn1—O3xxiv | 178.5674 (1) | O3lv—O3—Mn1 | 132.535 (3) |
O1i—Mn1—O1viii | 2.7829 (2) | O3lv—O3—O3xxv | 120.000 |
O1i—Mn1—O3xxv | 96.079 (6) | O3lvi—O3—O3lv | 60.027 |
O1i—Mn1—O3 | 96.043 (6) | O3lvi—O3—Ba1l | 57.970 (3) |
O1i—Mn1—O3xv | 94.190 (6) | O3lvi—O3—Ba3l | 56.4158 (1) |
O1i—Mn1—O3xiv | 94.155 (6) | O3lvi—O3—Ba3liv | 116.2955 (1) |
O1i—Mn1—O3xix | 178.5674 (1) | O3lvi—O3—O1 | 90.3297 (1) |
O1i—Mn1—O3xxiv | 178.6191 (1) | O3lvi—O3—O1i | 117.980 (3) |
O1xlvii—Mn1—O1i | 84.750 (6) | O3lvi—O3—O1xlvii | 89.3821 (1) |
O1xlvii—Mn1—O1viii | 82.831 (6) | O3lvi—O3—O1viii | 116.295 (3) |
O1xlvii—Mn1—O3xxv | 94.155 (6) | O3lvi—O3—Ba2l | 54.716 (3) |
O1xlvii—Mn1—O3 | 94.190 (6) | O3lvi—O3—O2xv | 88.5487 (1) |
O1xlvii—Mn1—O3xv | 178.6191 (1) | O3lvi—O3—O2xiv | 88.5425 (1) |
O1xlvii—Mn1—O3xiv | 178.5674 (1) | O3lvi—O3—O2xix | 118.069 (3) |
O1xlvii—Mn1—O3xix | 96.079 (6) | O3lvi—O3—O2xxiv | 118.058 (3) |
O1xlvii—Mn1—O3xxiv | 96.043 (6) | O3lvi—O3—O3xix | 119.973 |
O1—Mn1—O1xlvii | 2.7829 (2) | O3lvi—O3—O3xxiv | 119.940 |
O1—Mn1—O1i | 86.596 (6) | O3lvi—O3—O3xv | 179.940 |
O1—Mn1—O1viii | 84.750 (6) | O3lvi—O3—O3xiv | 179.9732 (1) |
O1—Mn1—O3xxv | 96.043 (6) | O3lvi—O3—Mn2 | 131.120 (3) |
O1—Mn1—O3 | 96.079 (6) | O3lvi—O3—Nb7 | 131.120 (3) |
O1—Mn1—O3xv | 178.5674 (1) | O3lvi—O3—Mn1 | 132.485 (3) |
O1—Mn1—O3xiv | 178.6191 (1) | O3lvi—O3—O3xxv | 59.973 |
O1—Mn1—O3xix | 94.190 (6) | O3lvii—O3—O3lvi | 60.000 |
O1—Mn1—O3xxiv | 94.155 (6) | O3lvii—O3—O3lv | 0.0268 (1) |
O1iii—Mn1—O1 | 84.750 (6) | O3lvii—O3—Ba1l | 57.970 (3) |
O1iii—Mn1—O1xlvii | 86.596 (6) | O3lvii—O3—Ba3l | 116.2443 (1) |
O1iii—Mn1—O1i | 82.831 (6) | O3lvii—O3—Ba3liv | 56.4671 (1) |
O1iii—Mn1—O1viii | 84.750 (6) | O3lvii—O3—O1 | 117.975 (3) |
O1iii—Mn1—O3xxv | 178.6191 (1) | O3lvii—O3—O1i | 90.3762 (1) |
O1iii—Mn1—O3 | 178.5674 (1) | O3lvii—O3—O1xlvii | 116.291 (3) |
O1iii—Mn1—O3xv | 94.155 (6) | O3lvii—O3—O1viii | 89.4275 (1) |
O1iii—Mn1—O3xiv | 94.190 (6) | O3lvii—O3—Ba2l | 54.716 (3) |
O1iii—Mn1—O3xix | 96.043 (6) | O3lvii—O3—O2xv | 118.061 (3) |
O1iii—Mn1—O3xxiv | 96.079 (6) | O3lvii—O3—O2xiv | 118.051 (3) |
O1ix—Mn1—O1iii | 2.7829 (2) | O3lvii—O3—O2xix | 88.5963 (1) |
O1ix—Mn1—O1 | 82.831 (6) | O3lvii—O3—O2xxiv | 88.5901 (1) |
O1ix—Mn1—O1xlvii | 84.750 (6) | O3lvii—O3—O3xix | 179.973 |
O1ix—Mn1—O1i | 84.750 (6) | O3lvii—O3—O3xxiv | 179.940 |
O1ix—Mn1—O1viii | 86.596 (6) | O3lvii—O3—O3xv | 120.060 |
O1ix—Mn1—O3xxv | 178.5674 (1) | O3lvii—O3—O3xiv | 120.027 |
O1ix—Mn1—O3 | 178.6191 (1) | O3lvii—O3—Mn2 | 131.181 (3) |
O1ix—Mn1—O3xv | 96.043 (6) | O3lvii—O3—Nb7 | 131.181 (3) |
O1ix—Mn1—O3xiv | 96.079 (6) | O3lvii—O3—Mn1 | 132.549 (3) |
O1ix—Mn1—O3xix | 94.155 (6) | O3lvii—O3—O3xxv | 119.973 |
O1ix—Mn1—O3xxiv | 94.190 (6) | O3lviii—O3—O3lvii | 59.973 |
Mn1viii—Mn1—O1ix | 51.100 (4) | O3lviii—O3—O3lvi | 0.0268 (1) |
Mn1viii—Mn1—O1iii | 51.100 (4) | O3lviii—O3—O3lv | 60.000 |
Mn1viii—Mn1—O1 | 51.100 (4) | O3lviii—O3—Ba1l | 57.960 (3) |
Mn1viii—Mn1—O1xlvii | 51.100 (4) | O3lviii—O3—Ba3l | 56.4425 (1) |
Mn1viii—Mn1—O1i | 51.100 (4) | O3lviii—O3—Ba3liv | 116.2687 (1) |
Mn1viii—Mn1—O1viii | 51.100 (4) | O3lviii—O3—O1 | 90.3441 (1) |
Mn1viii—Mn1—O3xxv | 128.706 (4) | O3lviii—O3—O1i | 117.972 (3) |
Mn1viii—Mn1—O3 | 128.706 (4) | O3lviii—O3—O1xlvii | 89.3960 (1) |
Mn1viii—Mn1—O3xv | 128.706 (4) | O3lviii—O3—O1viii | 116.287 (3) |
Mn1viii—Mn1—O3xiv | 128.706 (4) | O3lviii—O3—Ba2l | 54.705 (3) |
Mn1viii—Mn1—O3xix | 128.706 (4) | O3lviii—O3—O2xv | 88.5636 (1) |
Mn1viii—Mn1—O3xxiv | 128.706 (4) | O3lviii—O3—O2xiv | 88.5574 (1) |
Nb7—Mn1—Mn1viii | 180.000 | O3lviii—O3—O2xix | 118.059 (3) |
Nb7—Mn1—O1ix | 128.900 (4) | O3lviii—O3—O2xxiv | 118.049 (3) |
Nb7—Mn1—O1iii | 128.900 (4) | O3lviii—O3—O3xix | 120.000 |
Nb7—Mn1—O1 | 128.900 (4) | O3lviii—O3—O3xxiv | 119.967 |
Nb7—Mn1—O1xlvii | 128.900 (4) | O3lviii—O3—O3xv | 179.9665 (1) |
Nb7—Mn1—O1i | 128.900 (4) | O3lviii—O3—O3xiv | 180.000 |
Nb7—Mn1—O1viii | 128.900 (4) | O3lviii—O3—Mn2 | 131.133 (3) |
Nb7—Mn1—O3xxv | 51.294 (4) | O3lviii—O3—Nb7 | 131.133 (3) |
Nb7—Mn1—O3 | 51.294 (4) | O3lviii—O3—Mn1 | 132.500 (3) |
Nb7—Mn1—O3xv | 51.294 (4) | O3lviii—O3—O3xxv | 60.000 |
Symmetry codes: (i) −x+y, y, −z+1/2; (ii) −x+y, −x, −z+1/2; (iii) −y+1, x−y+1, −z+1/2; (iv) x+1, x−y+1, −z+1/2; (v) −y+1, −x, −z+1/2; (vi) x+1, y, z; (vii) −x+y, y−1, −z+1/2; (viii) −x+y, −x+1, −z+1/2; (ix) x, x−y+1, −z+1/2; (x) −y+2, x−y+1, −z+1/2; (xi) x, y−1, z; (xii) −y+2, −x+1, −z+1/2; (xiii) −x+y, y−1, z; (xiv) x, x−y+1, z; (xv) −x+y, −x+1, z; (xvi) x, y−1, −z+1/2; (xvii) −y+2, x−y+1, z; (xviii) −y+2, −x+1, z; (xix) −y+1, −x+1, z; (xx) −y+1, x−y, z; (xxi) −x+y+1, y, z; (xxii) x, x−y, z; (xxiii) −x+y+1, −x+1, z; (xxiv) −y+1, x−y+1, z; (xxv) −x+y, y, z; (xxvi) −y+1, −x, z; (xxvii) −x+y, −x, z; (xxviii) x+1, x−y+1, z; (xxix) y, x, −z+1; (xxx) y, −x+y, −z+1; (xxxi) x−y+1, x, −z+1; (xxxii) −x+1, −x+y, −z+1; (xxxiii) −x+1, −y+1, −z+1; (xxxiv) x−y+1, −y+1, −z+1; (xxxv) −x+y−1, −x, −z+1/2; (xxxvi) −x+y−1, y−1, −z+1/2; (xxxvii) x−1, y−1, z; (xxxviii) x−1, x−y, z; (xxxix) −x+y−1, y−1, z; (xl) −x+y−1, −x, z; (xli) −y, x−y, z; (xlii) −y, −x, z; (xliii) −x, −x+y, −z+1; (xliv) x−y, x, −z+1; (xlv) −x, −y, −z+1; (xlvi) x−y, −y, −z+1; (xlvii) −y+1, −x+1, −z+1/2; (xlviii) x, y, −z+1/2; (xlix) x−1, y, z; (l) x, y+1, z; (li) −x+y−1, y, −z+1/2; (lii) −x+y−1, −x+1, −z+1/2; (liii) −y+1, x−y+2, −z+1/2; (liv) x+1, y+1, z; (lv) −y+2, −x+2, z; (lvi) −x+y, −x+2, z; (lvii) −y+2, x−y+2, z; (lviii) x, x−y+2, z. |
(Ba3MnNb2O9)0.333 | V = 557.45 (11) Å3 |
Mr = 265.58 | Z = 8 |
Cubic, Fm3m | Dx = 6.329 (1) Mg m−3 |
a = 8.2300 (5) Å | T = 300 K |
x | y | z | Biso*/Beq | Occ. (<1) | |
Ba1 | 0.25 | 0.25 | 0.25 | 0.48341 | |
Nb1 | 0 | 0 | 0 | 0.48341 | 0.3333 |
Mn1 | 0 | 0 | 0 | 0.48341 | 0.6667 |
Nb2 | 0.5 | 0.5 | 0.5 | 0.48341 | |
O1 | 0.247 | 0 | 0 | 0.48341 |
Ba1—O1i | 2.9099 (2) | Mn1—O1xiii | 2.0328 (1) |
Ba1—O1ii | 2.9099 (2) | Mn1—O1xiv | 2.0328 (1) |
Ba1—O1iii | 2.9099 (2) | Nb2—O1vii | 2.0822 (1) |
Ba1—O1iv | 2.9099 (2) | Nb2—O1viii | 2.0822 (1) |
Ba1—O1v | 2.9099 (2) | Nb2—O1xi | 2.0822 (1) |
Ba1—O1vi | 2.9099 (2) | Nb2—O1xv | 2.0822 (1) |
Ba1—O1 | 2.9099 (2) | Nb2—O1xvi | 2.0822 (1) |
Ba1—O1vii | 2.9099 (2) | Nb2—O1xvii | 2.0822 (1) |
Ba1—O1viii | 2.9099 (2) | O1—Nb1 | 2.0328 (1) |
Ba1—O1ix | 2.9099 (2) | O1—Mn1 | 2.0328 (1) |
Ba1—O1x | 2.9099 (2) | O1—Nb2xviii | 2.0822 (1) |
Ba1—O1xi | 2.9099 (2) | O1—O1ix | 2.8748 (2) |
Nb1—Mn1 | 0.00000 | O1—O1x | 2.8748 (2) |
Nb1—O1ix | 2.0328 (1) | O1—O1xii | 2.8748 (2) |
Nb1—O1xii | 2.0328 (1) | O1—O1xiii | 2.8748 (2) |
Nb1—O1 | 2.0328 (1) | O1—Ba1xix | 2.9099 (2) |
Nb1—O1x | 2.0328 (1) | O1—Ba1xx | 2.9099 (2) |
Nb1—O1xiii | 2.0328 (1) | O1—Ba1 | 2.9099 (2) |
Nb1—O1xiv | 2.0328 (1) | O1—Ba1xxi | 2.9099 (2) |
Mn1—Nb1 | 0.00000 | O1—O1xxii | 2.9447 (2) |
Mn1—O1ix | 2.0328 (1) | O1—O1xxiii | 2.9447 (2) |
Mn1—O1xii | 2.0328 (1) | O1—O1i | 2.9447 (2) |
Mn1—O1 | 2.0328 (1) | O1—O1iv | 2.9447 (2) |
Mn1—O1x | 2.0328 (1) | ||
O1ii—Ba1—O1i | 59.205 | O1xvi—Nb2—O1xv | 90.000 |
O1iii—Ba1—O1ii | 179.028 | O1xvi—Nb2—O1xi | 90.000 |
O1iii—Ba1—O1i | 119.998 | O1xvi—Nb2—O1viii | 180.000 |
O1iv—Ba1—O1iii | 59.205 | O1xvi—Nb2—O1vii | 90.000 |
O1iv—Ba1—O1ii | 119.998 | O1xvii—Nb2—O1xvi | 90.000 |
O1iv—Ba1—O1i | 60.793 | O1xvii—Nb2—O1xv | 90.000 |
O1v—Ba1—O1iv | 179.028 | O1xvii—Nb2—O1xi | 180.000 |
O1v—Ba1—O1iii | 119.998 | O1xvii—Nb2—O1viii | 90.000 |
O1v—Ba1—O1ii | 60.793 | O1xvii—Nb2—O1vii | 90.000 |
O1v—Ba1—O1i | 119.998 | Mn1—O1—Nb1 | 0.000 |
O1vi—Ba1—O1v | 59.205 | Nb2xviii—O1—Mn1 | 180.000 |
O1vi—Ba1—O1iv | 119.998 | Nb2xviii—O1—Nb1 | 180.000 |
O1vi—Ba1—O1iii | 60.793 | O1ix—O1—Nb2xviii | 135.000 |
O1vi—Ba1—O1ii | 119.998 | O1ix—O1—Mn1 | 45.000 |
O1vi—Ba1—O1i | 179.028 | O1ix—O1—Nb1 | 45.000 |
O1—Ba1—O1vi | 119.998 | O1x—O1—O1ix | 60.000 |
O1—Ba1—O1v | 119.998 | O1x—O1—Nb2xviii | 135.000 |
O1—Ba1—O1iv | 60.793 | O1x—O1—Mn1 | 45.000 |
O1—Ba1—O1iii | 90.004 | O1x—O1—Nb1 | 45.000 |
O1—Ba1—O1ii | 90.004 | O1xii—O1—O1x | 90.000 |
O1—Ba1—O1i | 60.793 | O1xii—O1—O1ix | 60.000 |
O1vii—Ba1—O1 | 119.998 | O1xii—O1—Nb2xviii | 135.000 |
O1vii—Ba1—O1vi | 119.998 | O1xii—O1—Mn1 | 45.000 |
O1vii—Ba1—O1v | 90.004 | O1xii—O1—Nb1 | 45.000 |
O1vii—Ba1—O1iv | 90.004 | O1xiii—O1—O1xii | 60.000 |
O1vii—Ba1—O1iii | 119.998 | O1xiii—O1—O1x | 60.000 |
O1vii—Ba1—O1ii | 59.205 | O1xiii—O1—O1ix | 90.000 |
O1vii—Ba1—O1i | 59.205 | O1xiii—O1—Nb2xviii | 135.000 |
O1viii—Ba1—O1vii | 60.793 | O1xiii—O1—Mn1 | 45.000 |
O1viii—Ba1—O1 | 179.028 | O1xiii—O1—Nb1 | 45.000 |
O1viii—Ba1—O1vi | 59.205 | Ba1xix—O1—O1xiii | 120.397 |
O1viii—Ba1—O1v | 59.205 | Ba1xix—O1—O1xii | 60.397 |
O1viii—Ba1—O1iv | 119.998 | Ba1xix—O1—O1x | 120.397 |
O1viii—Ba1—O1iii | 90.004 | Ba1xix—O1—O1ix | 60.397 |
O1viii—Ba1—O1ii | 90.004 | Ba1xix—O1—Nb2xviii | 89.514 |
O1viii—Ba1—O1i | 119.998 | Ba1xix—O1—Mn1 | 90.486 |
O1ix—Ba1—O1viii | 119.998 | Ba1xix—O1—Nb1 | 90.486 |
O1ix—Ba1—O1vii | 179.028 | Ba1xx—O1—Ba1xix | 179.028 |
O1ix—Ba1—O1 | 59.205 | Ba1xx—O1—O1xiii | 60.397 |
O1ix—Ba1—O1vi | 60.793 | Ba1xx—O1—O1xii | 120.397 |
O1ix—Ba1—O1v | 90.004 | Ba1xx—O1—O1x | 60.397 |
O1ix—Ba1—O1iv | 90.004 | Ba1xx—O1—O1ix | 120.397 |
O1ix—Ba1—O1iii | 60.793 | Ba1xx—O1—Nb2xviii | 89.514 |
O1ix—Ba1—O1ii | 119.998 | Ba1xx—O1—Mn1 | 90.486 |
O1ix—Ba1—O1i | 119.998 | Ba1xx—O1—Nb1 | 90.486 |
O1x—Ba1—O1ix | 59.205 | Ba1—O1—Ba1xx | 89.996 |
O1x—Ba1—O1viii | 119.998 | Ba1—O1—Ba1xix | 89.996 |
O1x—Ba1—O1vii | 119.998 | Ba1—O1—O1xiii | 120.397 |
O1x—Ba1—O1 | 59.205 | Ba1—O1—O1xii | 120.397 |
O1x—Ba1—O1vi | 90.004 | Ba1—O1—O1x | 60.397 |
O1x—Ba1—O1v | 60.793 | Ba1—O1—O1ix | 60.397 |
O1x—Ba1—O1iv | 119.998 | Ba1—O1—Nb2xviii | 89.514 |
O1x—Ba1—O1iii | 119.998 | Ba1—O1—Mn1 | 90.486 |
O1x—Ba1—O1ii | 60.793 | Ba1—O1—Nb1 | 90.486 |
O1x—Ba1—O1i | 90.004 | Ba1xxi—O1—Ba1 | 179.028 |
O1xi—Ba1—O1x | 179.028 | Ba1xxi—O1—Ba1xx | 89.996 |
O1xi—Ba1—O1ix | 119.998 | Ba1xxi—O1—Ba1xix | 89.996 |
O1xi—Ba1—O1viii | 60.793 | Ba1xxi—O1—O1xiii | 60.397 |
O1xi—Ba1—O1vii | 60.793 | Ba1xxi—O1—O1xii | 60.397 |
O1xi—Ba1—O1 | 119.998 | Ba1xxi—O1—O1x | 120.397 |
O1xi—Ba1—O1vi | 90.004 | Ba1xxi—O1—O1ix | 120.397 |
O1xi—Ba1—O1v | 119.998 | Ba1xxi—O1—Nb2xviii | 89.514 |
O1xi—Ba1—O1iv | 59.205 | Ba1xxi—O1—Mn1 | 90.486 |
O1xi—Ba1—O1iii | 59.205 | Ba1xxi—O1—Nb1 | 90.486 |
O1xi—Ba1—O1ii | 119.998 | O1xxii—O1—Ba1xxi | 59.603 |
O1xi—Ba1—O1i | 90.004 | O1xxii—O1—Ba1 | 119.603 |
O1ix—Nb1—Mn1 | O1xxii—O1—Ba1xx | 119.603 | |
O1xii—Nb1—O1ix | 90.000 | O1xxii—O1—Ba1xix | 59.603 |
O1xii—Nb1—Mn1 | O1xxii—O1—O1xiii | 120.000 | |
O1—Nb1—O1xii | 90.000 | O1xxii—O1—O1xii | 90.000 |
O1—Nb1—O1ix | 90.000 | O1xxii—O1—O1x | 180.000 |
O1—Nb1—Mn1 | O1xxii—O1—O1ix | 120.000 | |
O1x—Nb1—O1 | 90.000 | O1xxii—O1—Nb2xviii | 45.000 |
O1x—Nb1—O1xii | 180.000 | O1xxii—O1—Mn1 | 135.000 |
O1x—Nb1—O1ix | 90.000 | O1xxii—O1—Nb1 | 135.000 |
O1x—Nb1—Mn1 | O1xxiii—O1—O1xxii | 60.000 | |
O1xiii—Nb1—O1x | 90.000 | O1xxiii—O1—Ba1xxi | 59.603 |
O1xiii—Nb1—O1 | 90.000 | O1xxiii—O1—Ba1 | 119.603 |
O1xiii—Nb1—O1xii | 90.000 | O1xxiii—O1—Ba1xx | 59.603 |
O1xiii—Nb1—O1ix | 180.000 | O1xxiii—O1—Ba1xix | 119.603 |
O1xiii—Nb1—Mn1 | O1xxiii—O1—O1xiii | 90.000 | |
O1xiv—Nb1—O1xiii | 90.000 | O1xxiii—O1—O1xii | 120.000 |
O1xiv—Nb1—O1x | 90.000 | O1xxiii—O1—O1x | 120.000 |
O1xiv—Nb1—O1 | 180.000 | O1xxiii—O1—O1ix | 180.0000 (1) |
O1xiv—Nb1—O1xii | 90.000 | O1xxiii—O1—Nb2xviii | 45.000 |
O1xiv—Nb1—O1ix | 90.000 | O1xxiii—O1—Mn1 | 135.000 |
O1xiv—Nb1—Mn1 | O1xxiii—O1—Nb1 | 135.000 | |
O1ix—Mn1—Nb1 | O1i—O1—O1xxiii | 60.000 | |
O1xii—Mn1—O1ix | 90.000 | O1i—O1—O1xxii | 90.000 |
O1xii—Mn1—Nb1 | O1i—O1—Ba1xxi | 119.603 | |
O1—Mn1—O1xii | 90.000 | O1i—O1—Ba1 | 59.603 |
O1—Mn1—O1ix | 90.000 | O1i—O1—Ba1xx | 59.603 |
O1—Mn1—Nb1 | O1i—O1—Ba1xix | 119.603 | |
O1x—Mn1—O1 | 90.000 | O1i—O1—O1xiii | 120.000 |
O1x—Mn1—O1xii | 180.000 | O1i—O1—O1xii | 180.0000 (1) |
O1x—Mn1—O1ix | 90.000 | O1i—O1—O1x | 90.000 |
O1x—Mn1—Nb1 | O1i—O1—O1ix | 120.000 | |
O1xiii—Mn1—O1x | 90.000 | O1i—O1—Nb2xviii | 45.000 |
O1xiii—Mn1—O1 | 90.000 | O1i—O1—Mn1 | 135.000 |
O1xiii—Mn1—O1xii | 90.000 | O1i—O1—Nb1 | 135.000 |
O1xiii—Mn1—O1ix | 180.000 | O1iv—O1—O1i | 60.000 |
O1xiii—Mn1—Nb1 | O1iv—O1—O1xxiii | 90.000 | |
O1xiv—Mn1—O1xiii | 90.000 | O1iv—O1—O1xxii | 60.000 |
O1xiv—Mn1—O1x | 90.000 | O1iv—O1—Ba1xxi | 119.603 |
O1xiv—Mn1—O1 | 180.000 | O1iv—O1—Ba1 | 59.603 |
O1xiv—Mn1—O1xii | 90.000 | O1iv—O1—Ba1xx | 119.603 |
O1xiv—Mn1—O1ix | 90.000 | O1iv—O1—Ba1xix | 59.603 |
O1xiv—Mn1—Nb1 | O1iv—O1—O1xiii | 180.000 | |
O1viii—Nb2—O1vii | 90.000 | O1iv—O1—O1xii | 120.000 |
O1xi—Nb2—O1viii | 90.000 | O1iv—O1—O1x | 120.000 |
O1xi—Nb2—O1vii | 90.000 | O1iv—O1—O1ix | 90.000 |
O1xv—Nb2—O1xi | 90.000 | O1iv—O1—Nb2xviii | 45.000 |
O1xv—Nb2—O1viii | 90.000 | O1iv—O1—Mn1 | 135.000 |
O1xv—Nb2—O1vii | 180.000 | O1iv—O1—Nb1 | 135.000 |
Symmetry codes: (i) −y+1/2, −z, −x+1/2; (ii) −x+1/2, −y, z+1/2; (iii) −x+1/2, −y+1/2, z; (iv) −y+1/2, −x+1/2, −z; (v) −y, −x+1/2, −z+1/2; (vi) −y, −z+1/2, −x+1/2; (vii) −y+1/2, x, −z+1/2; (viii) x, y+1/2, z+1/2; (ix) −y, x, −z; (x) −y, −z, x; (xi) −y+1/2, −z+1/2, x; (xii) −y, −z, −x; (xiii) −y, −x, −z; (xiv) −x, −y, z; (xv) −y+1/2, −x+1, −z+1/2; (xvi) −x+1, −y+1/2, z+1/2; (xvii) −y+1/2, −z+1/2, −x+1; (xviii) x, y−1/2, z−1/2; (xix) z, y, −x; (xx) z, −x, y; (xxi) z, −x, −y; (xxii) −y+1/2, −z, x−1/2; (xxiii) −y+1/2, x−1/2, −z. |
Structural Phase | Space Group | Pristine BNM | Reduced BNM |
Ba4NbMn3O12-12R | R3m | 92.20 % | 0.00 % |
Ba5Nb1.25Mn3.75O15-10H | P63/mmc | 0.83 % | 0.00 % |
Ba3Nb0.75Mn2.25O9-6H | P63/mmc | 0.00 % | 97.69 % |
BaNb0.5Mn0.5O3 | Pm3m | 5.20 % | 1.95 % |
(Ba3MnNb2O9)0.333 | Fm3m | 1.78 % | 0.35 % |
Acknowledgements
The authors gratefully acknowledge research support from the HydroGEN Advanced Water Splitting Materials Consortium, established as part of the Energy Materials Network under the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Hydrogen and Fuel Cell Technologies Office, under Contract Number DE-AC36–8GO28308 to the National Renewable Energy Laboratory (NREL). National Renewable Energy Laboratory is operated by Alliance for Sustainable Energy, LLC, for the U.S. Department of Energy (DOE) under Contract No. DE-AC36–08GO28308. Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy National Nuclear Security Administration (NNSA) under contract DE-NA-0003525. This paper describes objective technical results and analysis. Any subjective views or opinions that might be expressed in the paper do not necessarily represent the views of the U.S. Department of Energy or the United States Government. Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02–76SF00515. The authors thank JR Troxel for his skillful assistance in preparation for measurements performed at SSRL beamline 2–1. The U.S. Government retains and the publisher, by accepting the article for publication, acknowledges that the U·S. Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this work, or allow others to do so, for U.S. Government purposes.
Funding information
Funding for this research was provided by: Office of Energy Efficiency and Renewable Energy (contract No. DE-AC36-8GO28308).
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