research communications\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 79| Part 5| May 2023| Pages 469-473
https://doi.org/10.1107/S2056989023003213

Formation of Ba3Nb0.75Mn2.25O9-6H during thermo­chemical reduction of Ba4NbMn3O12-12R

crossmark logo
Nicholas A. Strange,a* Robert T. Bell,b James Eujin Park,c Kevin H. Stone,a Eric N. Cokerc and David S. Ginleyb

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

Edited by M. Weil, Vienna University of Technology, Austria (Received 6 March 2023; accepted 6 April 2023; online 14 April 2023)

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 Rietveld refinement of synchrotron powder X-ray diffraction data and is presented within the context of the previously established BCM-6H structure.

CCDC references: 2253240; 2253241; 2253243; 2253244; 2253245; 2253246; 2255313

Similar articles

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[Barcellos, D. R., Sanders, M. D., Tong, J., McDaniel, A. H. & O'Hayre, R. P. (2018). Energy Environ. Sci. 11, 3256-3265.]). Known BCM structural phases (BCM-12R, -10H, and -6H polytypes) are related by variations in the [MnO6] oligomer size (Fuentes et al., 2004[Fuentes, A. F., Boulahya, K. & Amador, U. (2004). J. Solid State Chem. 177, 714-720.]; Macías et al., 2013[Macías, M. A., Mentré, O., Colis, S., Cuello, G. J. & Gauthier, G. H. (2013). J. Solid State Chem. 198, 186-191.]; Strange et al., 2022[Strange, N., Park, J., Goyal, A., Bell, R., Trindell, J., Sugar, J., Stone, K., Coker, E., Lany, S., Shulda, S. & Ginley, D. (2022). Inorg. Chem. 61, 6128-6137.]). 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[Strange, N., Park, J., Goyal, A., Bell, R., Trindell, J., Sugar, J., Stone, K., Coker, E., Lany, S., Shulda, S. & Ginley, D. (2022). Inorg. Chem. 61, 6128-6137.]). 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[Nguyen, L. T., Kong, T. & Cava, R. J. (2019). Mater. Res. Expr. 6, 056108.]), 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 Rietveld refinement of synchrotron powder X-ray diffraction (see Fig. 1[link]a). The high-purity BNM-12R material was subsequently exposed to low oxygen partial pressure conditions at 1350°C, where the powder exhibited nearly complete conversion to the previously unreported 6H-polytype of BNM (Fig. 1[link]b), in contrast with BCM-6H, which displayed only partial conversion under identical experimental conditions.

[Figure 1]
Figure 1
Rietveld refinement plots for the (a) pristine BNM (predominantly BNM-12R) and (b) reduced BNM samples (predominantly BNM-6H).

2. Structural commentary

The BNM-12R structure (Fig. 2[link]a) belongs to a family of hexa­gonal perovskites (Tilley, 2016[Tilley, R. J. D. (2016). Perovskites: Structure-Property Relationships,Vol. 2. New York: John Wiley & Sons, Ltd.]) 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[Köhl, P., Müller, U. & Reinen, D. (1972). Z. Anorg. Allg. Chem. 392, 124-136.]). 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[Fuentes, A. F., Boulahya, K. & Amador, U. (2004). J. Solid State Chem. 177, 714-720.]), 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 oxidation state +5 during redox cycles. An average Mn oxidation state 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+ oxidation state. 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 crystal structure. 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[Cussen, E. J. & Battle, P. D. (2000). Chem. Mater. 12, 831-838.]), 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.

[Figure 2]
Figure 2
Illustrations of the (a) BNM-12R and (b) BNM-6H unit cells based on Rietveld structural refinements.

The BNM-6H structure (Fig. 2[link]b) 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[Grey, I. E., Li, C., Cranswick, L. M. D., Roth, R. S. & Vanderah, T. A. (1998). J. Solid State Chem. 135, 312-321.]). 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[Nguyen, L. T., Kong, T. & Cava, R. J. (2019). Mater. Res. Expr. 6, 056108.]). 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[Zagorac, D., Müller, H., Ruehl, S., Zagorac, J. & Rehme, S. (2019). J. Appl. Cryst. 52, 918-925.]) 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 calcination temperature was determined from the previously reported solid-state synthesis method (Nguyen et al., 2019[Nguyen, L. T., Kong, T. & Cava, R. J. (2019). Mater. Res. Expr. 6, 056108.]).

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[link]). 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.

[Figure 3]
Figure 3
Thermogravimetric analysis data for BNM-12R thermochemically reduced in argon gas at 1350°C.

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 photon counting 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 refinement details are summarized in Table 1[link].

Table 1
Experimental details

  Ba4NbMn3O12 Ba6Nb1.5Mn4.5O18
Crystal data
Mr 999.02 1498.53
Crystal system, space group Hexagonal, R[\overline{3}]m Hexagonal, P63/mmc
Temperature (K) 300 300
a, c (Å) 5.73256 (3), 28.16620 (19) 5.743123 (13), 14.09930 (5)
V (Å3) 801.60 (1) 402.74 (1)
Z 3 1
Radiation type Synchrotron X-ray, λ = 0.729277 Å Synchrotron X-ray, λ = 0.729277 Å
μ (mm−1) 20.22 20.12
Specimen shape, size (mm) Cylinder, 1 × 0.5 Cylinder, 1 × 0.5
 
Data collection
Diffractometer SSRL beam line 2-1 SSRL beam line 2-1
Specimen mounting Glass capillary Glass capillary
Data collection mode Transmission Transmission
Scan method Step Step
2θ values (°) 2θmin = 8.5 2θmax = 84 2θstep = 0.005 2θmin = 5 2θmax = 83.5 2θstep = 0.005
 
Refinement
R factors and goodness of fit Rp = 0.062, Rwp = 0.087, Rexp = 0.167, χ2 = 0.273 Rp = 0.043, Rwp = 0.059, Rexp = 0.191, χ2 = 0.096
No. of parameters 36 30
Computer programs: spec X-ray Diffraction Software (Certified Scientific Software, 2017[Certified Scientific Software (2017). spec X-ray Diffraction Software. Cambridge, Massachusetts.]), TOPAS-Academic (Coelho, 2018[Coelho, A. A. (2018). J. Appl. Cryst. 51, 210-218.]), SSRL BL 2-1 Python integration script (local program), CrystalMaker (Palmer, 2014[Palmer, D. C. (2014). CrystalMaker. CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.]), and publCIF (westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).

Structural refinements were performed using the Rietveld method in TOPAS-Academic, version 7 (Coelho, 2018[Coelho, A. A. (2018). J. Appl. Cryst. 51, 210-218.]). Refinements were performed on the two sets of SPXRD data, with structural parameters associated with their primary structural phases detailed in Table 1[link]. Thermal displacement parameters and fractional positions were constrained to be equal for atoms occupying the same crystallographic sites. The reduced BNM refinement (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 refinement 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 refinement. 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[link]. The associated impurity phases are a cubic perovskite-type BaNb0.5Mn0.5O3 (Filipev & Fesenko, 1961[Filipev, V. S. & Fesenko, E. G. (1961). Kristallografiya, 6, 770-772.]), double perovskite (Ba3MnNb2O9)0.333 (Xin et al., 2018[Xin, Y., Huang, Q., Shafieizadeh, Z. & Zhou, H. (2018). J. Solid State Chem. 262, 8-15.]) and a BNM-10H variant within the family of hexa­gonal perovskite polytypes (Macías et al., 2013[Macías, M. A., Mentré, O., Colis, S., Cuello, G. J. & Gauthier, G. H. (2013). J. Solid State Chem. 198, 186-191.]).

Table 2
Weight fractions of structural phases determined from Rietveld refinements of pristine BNM and reduced BNM XRD data

Structural Phase Space Group Pristine BNM Reduced BNM
Ba4NbMn3O12-12R R[\overline{3}]m 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 Pm[\overline{3}]m 5.20% 1.95%
(Ba3MnNb2O9)0.333 Fm[\overline{3}]m 1.78% 0.35%

Supporting information

CCDC references: 2253240; 2253241; 2253243; 2253244; 2253245; 2253246; 2255313

Crystal structure: 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: https://doi.org/10.1107/S2056989023003213/wm5677sup1.cif

CIF for 6H barium niobium manganese oxide from TOPAS output. DOI: https://doi.org/10.1107/S2056989023003213/wm5677sup2.txt

CIF for 12R barium niobium manganese oxide from TOPAS output. DOI: https://doi.org/10.1107/S2056989023003213/wm5677sup3.txt

checkCIF report


Computing details top

Data collection: spec X-ray Diffraction Software (Certified Scientific Software, 2017) for 6H-barium_niobium_manganese_oxide, barium_niobiumV_manganeseIII_oxide. Cell refinement: 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.

(6H-barium_niobium_manganese_oxide) top
Crystal data top
Ba6Nb1.5Mn4.5O18Z = 1
Mr = 1498.53Dx = 6.179 (1) Mg m−3
Hexagonal, P63/mmcSynchrotron X-ray radiation, λ = 0.729277 Å
a = 5.743123 (13) ŵ = 20.12 mm−1
c = 14.09930 (5) ÅT = 300 K
V = 402.74 (1) Å3cylinder, 1 × 0.5 mm
Data collection top
SSRL beam line 2-1
diffractometer		Scan method: step
Specimen mounting: Glass capillary2θmin = 5°, 2θmax = 83.5°, 2θstep = 0.005°
Data collection mode: transmission
Refinement top
Rp = 0.04330 parameters
Rwp = 0.0590 restraints
Rexp = 0.191
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Ba1000.250.93 (3)
Ba20.3333330.6666670.08847 (3)0.93 (3)
Mn10.3333330.6666670.65603 (7)0.44 (3)
Nb10000.44 (3)0.75
Mn20000.44 (3)0.25
O10.5215 (4)1.0430 (8)0.251.68 (5)
O20.1690 (3)0.3380 (6)0.58332 (19)1.68 (5)
Geometric parameters (Å, º) top
Ba1—O1i2.8795 (4)Nb1—O2xxv2.051 (3)
Ba1—O1ii2.8795 (4)Nb1—O2vii2.051 (3)
Ba1—O1iii2.8795 (4)Mn2—Nb10.00000
Ba1—O1iv2.8795 (4)Mn2—O2xvii2.051 (3)
Ba1—O1v2.8795 (4)Mn2—O2xxiv2.051 (3)
Ba1—O1vi2.8795 (4)Mn2—O2ix2.051 (3)
Ba1—O2vii2.889 (3)Mn2—O2xi2.051 (3)
Ba1—O2viii2.889 (3)Mn2—O2xxv2.051 (3)
Ba1—O2ix2.889 (3)Mn2—O2vii2.051 (3)
Ba1—O2x2.889 (3)O1—Mn1xvi1.960 (3)
Ba1—O2xi2.889 (3)O1—Mn1xxii1.960 (3)
Ba1—O2xii2.889 (3)O1—O1xxvi2.501 (7)
Ba2—O2xiii2.8726 (1)O1—O1xxvii2.501 (7)
Ba2—O2xiv2.8726 (1)O1—O2xvi2.814 (3)
Ba2—O2vii2.8726 (1)O1—O2xxviii2.814 (3)
Ba2—O2xv2.8726 (1)O1—O2xiv2.814 (3)
Ba2—O2xvi2.8726 (1)O1—O2xxix2.814 (3)
Ba2—O2ix2.8726 (1)O1—Ba1xxx2.8795 (4)
Ba2—O2ii2.922 (3)O1—Ba1xxxi2.8795 (4)
Ba2—O2v2.922 (3)O1—Ba2v2.948 (3)
Ba2—O2xvii2.922 (3)O1—Ba22.948 (3)
Ba2—O1ii2.948 (3)O2—Mn11.930 (3)
Ba2—O1v2.948 (3)O2—Mn2xxxii2.051 (3)
Ba2—O12.948 (3)O2—Nb1xxxii2.051 (3)
Mn1—O2xviii1.930 (3)O2—O1xx2.814 (3)
Mn1—O2xix1.930 (3)O2—O1xxi2.814 (3)
Mn1—O21.930 (3)O2—O2xviii2.832 (5)
Mn1—O1xx1.960 (3)O2—O2xix2.832 (5)
Mn1—O1xxi1.960 (3)O2—Ba2xxxii2.8726 (1)
Mn1—O1xxii1.960 (3)O2—Ba2xxi2.8726 (1)
Mn1—Mn1xxiii2.6498 (18)O2—O2xii2.889 (5)
Nb1—Mn20.00000O2—O2x2.889 (5)
Nb1—O2xvii2.051 (3)O2—Ba1xxxii2.889 (3)
Nb1—O2xxiv2.051 (3)O2—O2xxxiii2.912 (5)
Nb1—O2ix2.051 (3)O2—O2xxxiv2.912 (5)
Nb1—O2xi2.051 (3)O2—Ba2v2.922 (3)
O1ii—Ba1—O1i51.48 (16)O2xi—Mn2—Nb1
O1iii—Ba1—O1ii171.48 (16)O2xxv—Mn2—O2xi89.55 (11)
O1iii—Ba1—O1i120.000O2xxv—Mn2—O2ix89.55 (11)
O1iv—Ba1—O1iii68.52 (16)O2xxv—Mn2—O2xxiv90.45 (11)
O1iv—Ba1—O1ii120.000O2xxv—Mn2—O2xvii90.45 (11)
O1iv—Ba1—O1i171.48 (16)O2xxv—Mn2—Nb1
O1v—Ba1—O1iv51.48 (16)O2vii—Mn2—O2xxv180.000
O1v—Ba1—O1iii120.000O2vii—Mn2—O2xi90.45 (11)
O1v—Ba1—O1ii68.52 (16)O2vii—Mn2—O2ix90.45 (11)
O1v—Ba1—O1i120.000O2vii—Mn2—O2xxiv89.55 (11)
O1vi—Ba1—O1v171.48 (16)O2vii—Mn2—O2xvii89.55 (11)
O1vi—Ba1—O1iv120.000O2vii—Mn2—Nb1
O1vi—Ba1—O1iii51.48 (16)Mn1xxii—O1—Mn1xvi85.08 (18)
O1vi—Ba1—O1ii120.000O1xxvi—O1—Mn1xxii50.35 (7)
O1vi—Ba1—O1i68.52 (16)O1xxvi—O1—Mn1xvi50.35 (7)
O2vii—Ba1—O1vi118.74 (5)O1xxvii—O1—O1xxvi60.000
O2vii—Ba1—O1v58.39 (5)O1xxvii—O1—Mn1xxii50.35 (7)
O2vii—Ba1—O1iv58.39 (5)O1xxvii—O1—Mn1xvi50.35 (7)
O2vii—Ba1—O1iii92.48 (5)O2xvi—O1—O1xxvii63.62 (8)
O2vii—Ba1—O1ii92.48 (5)O2xvi—O1—O1xxvi93.37 (9)
O2vii—Ba1—O1i118.74 (5)O2xvi—O1—Mn1xxii113.61 (15)
O2viii—Ba1—O2vii146.18 (5)O2xvi—O1—Mn1xvi43.23 (6)
O2viii—Ba1—O1vi58.39 (5)O2xxviii—O1—O2xvi154.27 (18)
O2viii—Ba1—O1v118.74 (5)O2xxviii—O1—O1xxvii93.37 (9)
O2viii—Ba1—O1iv92.48 (5)O2xxviii—O1—O1xxvi63.62 (8)
O2viii—Ba1—O1iii58.39 (5)O2xxviii—O1—Mn1xxii43.23 (6)
O2viii—Ba1—O1ii118.74 (5)O2xxviii—O1—Mn1xvi113.61 (15)
O2viii—Ba1—O1i92.48 (5)O2xiv—O1—O2xxviii113.25 (10)
O2ix—Ba1—O2viii146.18 (5)O2xiv—O1—O2xvi60.41 (12)
O2ix—Ba1—O2vii60.51 (9)O2xiv—O1—O1xxvii93.37 (9)
O2ix—Ba1—O1vi92.48 (5)O2xiv—O1—O1xxvi63.62 (8)
O2ix—Ba1—O1v92.48 (5)O2xiv—O1—Mn1xxii113.61 (15)
O2ix—Ba1—O1iv118.74 (5)O2xiv—O1—Mn1xvi43.23 (6)
O2ix—Ba1—O1iii118.74 (5)O2xxix—O1—O2xiv154.27 (18)
O2ix—Ba1—O1ii58.39 (5)O2xxix—O1—O2xxviii60.41 (12)
O2ix—Ba1—O1i58.39 (5)O2xxix—O1—O2xvi113.25 (10)
O2x—Ba1—O2ix108.85 (12)O2xxix—O1—O1xxvii63.62 (8)
O2x—Ba1—O2viii60.51 (9)O2xxix—O1—O1xxvi93.37 (9)
O2x—Ba1—O2vii146.18 (5)O2xxix—O1—Mn1xxii43.23 (6)
O2x—Ba1—O1vi92.48 (5)O2xxix—O1—Mn1xvi113.61 (15)
O2x—Ba1—O1v92.48 (5)Ba1xxx—O1—O2xxix60.98 (6)
O2x—Ba1—O1iv118.74 (5)Ba1xxx—O1—O2xiv121.21 (6)
O2x—Ba1—O1iii118.74 (5)Ba1xxx—O1—O2xxviii121.21 (6)
O2x—Ba1—O1ii58.39 (5)Ba1xxx—O1—O2xvi60.98 (6)
O2x—Ba1—O1i58.39 (5)Ba1xxx—O1—O1xxvii64.26 (8)
O2xi—Ba1—O2x146.18 (5)Ba1xxx—O1—O1xxvi124.26 (8)
O2xi—Ba1—O2ix60.51 (9)Ba1xxx—O1—Mn1xxii93.14 (5)
O2xi—Ba1—O2viii108.85 (12)Ba1xxx—O1—Mn1xvi93.14 (5)
O2xi—Ba1—O2vii60.51 (9)Ba1xxxi—O1—Ba1xxx171.48 (16)
O2xi—Ba1—O1vi58.39 (5)Ba1xxxi—O1—O2xxix121.21 (6)
O2xi—Ba1—O1v118.74 (5)Ba1xxxi—O1—O2xiv60.98 (6)
O2xi—Ba1—O1iv92.48 (5)Ba1xxxi—O1—O2xxviii60.98 (6)
O2xi—Ba1—O1iii58.39 (5)Ba1xxxi—O1—O2xvi121.21 (6)
O2xi—Ba1—O1ii118.74 (5)Ba1xxxi—O1—O1xxvii124.26 (8)
O2xi—Ba1—O1i92.48 (5)Ba1xxxi—O1—O1xxvi64.26 (8)
O2xii—Ba1—O2xi146.18 (5)Ba1xxxi—O1—Mn1xxii93.14 (5)
O2xii—Ba1—O2x60.51 (9)Ba1xxxi—O1—Mn1xvi93.14 (5)
O2xii—Ba1—O2ix146.18 (5)Ba2v—O1—Ba1xxxi87.30 (6)
O2xii—Ba1—O2viii60.51 (9)Ba2v—O1—Ba1xxx87.30 (6)
O2xii—Ba1—O2vii108.85 (12)Ba2v—O1—O2xxix59.75 (4)
O2xii—Ba1—O1vi118.74 (5)Ba2v—O1—O2xiv141.86 (12)
O2xii—Ba1—O1v58.39 (5)Ba2v—O1—O2xxviii59.75 (4)
O2xii—Ba1—O1iv58.39 (5)Ba2v—O1—O2xvi141.86 (12)
O2xii—Ba1—O1iii92.48 (5)Ba2v—O1—O1xxvii123.36 (5)
O2xii—Ba1—O1ii92.48 (5)Ba2v—O1—O1xxvi123.36 (5)
O2xii—Ba1—O1i118.74 (5)Ba2v—O1—Mn1xxii86.88 (3)
O2xiv—Ba2—O2xiii119.937 (2)Ba2v—O1—Mn1xvi171.96 (15)
O2vii—Ba2—O2xiv176.96 (11)Ba2—O1—Ba2v101.17 (12)
O2vii—Ba2—O2xiii59.06 (13)Ba2—O1—Ba1xxxi87.30 (6)
O2xv—Ba2—O2vii119.937 (2)Ba2—O1—Ba1xxx87.30 (6)
O2xv—Ba2—O2xiv60.90 (13)Ba2—O1—O2xxix141.86 (12)
O2xv—Ba2—O2xiii176.96 (11)Ba2—O1—O2xiv59.75 (4)
O2xvi—Ba2—O2xv119.937 (2)Ba2—O1—O2xxviii141.86 (12)
O2xvi—Ba2—O2vii119.937 (2)Ba2—O1—O2xvi59.75 (4)
O2xvi—Ba2—O2xiv59.06 (13)Ba2—O1—O1xxvii123.36 (5)
O2xvi—Ba2—O2xiii60.90 (13)Ba2—O1—O1xxvi123.36 (5)
O2ix—Ba2—O2xvi176.96 (11)Ba2—O1—Mn1xxii171.96 (15)
O2ix—Ba2—O2xv59.06 (13)Ba2—O1—Mn1xvi86.88 (3)
O2ix—Ba2—O2vii60.90 (13)Mn2xxxii—O2—Mn1177.14 (13)
O2ix—Ba2—O2xiv119.937 (2)Nb1xxxii—O2—Mn2xxxii0.000
O2ix—Ba2—O2xiii119.937 (2)Nb1xxxii—O2—Mn1177.14 (13)
O2ii—Ba2—O2ix117.75 (4)O1xx—O2—Nb1xxxii138.09 (13)
O2ii—Ba2—O2xvi59.80 (10)O1xx—O2—Mn2xxxii138.09 (13)
O2ii—Ba2—O2xv117.75 (4)O1xx—O2—Mn144.07 (9)
O2ii—Ba2—O2vii88.54 (6)O1xxi—O2—O1xx52.76 (15)
O2ii—Ba2—O2xiv88.54 (6)O1xxi—O2—Nb1xxxii138.09 (13)
O2ii—Ba2—O2xiii59.80 (10)O1xxi—O2—Mn2xxxii138.09 (13)
O2v—Ba2—O2ii57.96 (10)O1xxi—O2—Mn144.07 (9)
O2v—Ba2—O2ix88.54 (6)O2xviii—O2—O1xxi86.63 (9)
O2v—Ba2—O2xvi88.54 (6)O2xviii—O2—O1xx59.80 (6)
O2v—Ba2—O2xv59.80 (10)O2xviii—O2—Nb1xxxii135.22 (5)
O2v—Ba2—O2vii117.75 (4)O2xviii—O2—Mn2xxxii135.22 (5)
O2v—Ba2—O2xiv59.80 (10)O2xviii—O2—Mn142.80 (6)
O2v—Ba2—O2xiii117.75 (4)O2xix—O2—O2xviii60.000
O2xvii—Ba2—O2v57.96 (10)O2xix—O2—O1xxi59.80 (6)
O2xvii—Ba2—O2ii57.96 (10)O2xix—O2—O1xx86.63 (9)
O2xvii—Ba2—O2ix59.80 (10)O2xix—O2—Nb1xxxii135.22 (5)
O2xvii—Ba2—O2xvi117.75 (4)O2xix—O2—Mn2xxxii135.22 (5)
O2xvii—Ba2—O2xv88.54 (6)O2xix—O2—Mn142.80 (6)
O2xvii—Ba2—O2vii59.80 (10)Ba2xxxii—O2—O2xix120.45 (6)
O2xvii—Ba2—O2xiv117.75 (4)Ba2xxxii—O2—O2xviii60.47 (6)
O2xvii—Ba2—O2xiii88.54 (6)Ba2xxxii—O2—O1xxi115.19 (11)
O1ii—Ba2—O2xvii117.56 (7)Ba2xxxii—O2—O1xx62.44 (8)
O1ii—Ba2—O2v117.56 (7)Ba2xxxii—O2—Nb1xxxii90.45 (6)
O1ii—Ba2—O2ii174.60 (8)Ba2xxxii—O2—Mn2xxxii90.45 (6)
O1ii—Ba2—O2ix57.81 (7)Ba2xxxii—O2—Mn189.62 (6)
O1ii—Ba2—O2xvi124.52 (7)Ba2xxi—O2—Ba2xxxii176.96 (11)
O1ii—Ba2—O2xv57.81 (7)Ba2xxi—O2—O2xix60.47 (6)
O1ii—Ba2—O2vii91.41 (6)Ba2xxi—O2—O2xviii120.45 (6)
O1ii—Ba2—O2xiv91.41 (6)Ba2xxi—O2—O1xxi62.44 (8)
O1ii—Ba2—O2xiii124.52 (7)Ba2xxi—O2—O1xx115.19 (11)
O1v—Ba2—O1ii66.72 (10)Ba2xxi—O2—Nb1xxxii90.45 (6)
O1v—Ba2—O2xvii117.56 (7)Ba2xxi—O2—Mn2xxxii90.45 (6)
O1v—Ba2—O2v174.60 (8)Ba2xxi—O2—Mn189.62 (6)
O1v—Ba2—O2ii117.56 (7)O2xii—O2—Ba2xxi60.95 (6)
O1v—Ba2—O2ix91.41 (6)O2xii—O2—Ba2xxxii121.46 (10)
O1v—Ba2—O2xvi91.41 (6)O2xii—O2—O2xix90.000
O1v—Ba2—O2xv124.52 (7)O2xii—O2—O2xviii120.26 (6)
O1v—Ba2—O2vii57.81 (7)O2xii—O2—O1xxi123.34 (9)
O1v—Ba2—O2xiv124.52 (7)O2xii—O2—O1xx175.89 (9)
O1v—Ba2—O2xiii57.81 (7)O2xii—O2—Nb1xxxii45.22 (5)
O1—Ba2—O1v66.72 (10)O2xii—O2—Mn2xxxii45.22 (5)
O1—Ba2—O1ii66.72 (10)O2xii—O2—Mn1132.73 (7)
O1—Ba2—O2xvii174.60 (8)O2x—O2—O2xii60.52 (12)
O1—Ba2—O2v117.56 (7)O2x—O2—Ba2xxi121.46 (10)
O1—Ba2—O2ii117.56 (7)O2x—O2—Ba2xxxii60.95 (6)
O1—Ba2—O2ix124.52 (7)O2x—O2—O2xix120.26 (6)
O1—Ba2—O2xvi57.81 (7)O2x—O2—O2xviii90.000
O1—Ba2—O2xv91.41 (6)O2x—O2—O1xxi175.89 (9)
O1—Ba2—O2vii124.52 (7)O2x—O2—O1xx123.34 (9)
O1—Ba2—O2xiv57.81 (7)O2x—O2—Nb1xxxii45.22 (5)
O1—Ba2—O2xiii91.41 (6)O2x—O2—Mn2xxxii45.22 (5)
O2xix—Mn1—O2xviii94.39 (12)O2x—O2—Mn1132.73 (7)
O2—Mn1—O2xix94.39 (12)Ba1xxxii—O2—O2x119.49 (8)
O2—Mn1—O2xviii94.39 (12)Ba1xxxii—O2—O2xii119.49 (8)
O1xx—Mn1—O292.70 (9)Ba1xxxii—O2—Ba2xxi88.55 (6)
O1xx—Mn1—O2xix169.55 (13)Ba1xxxii—O2—Ba2xxxii88.55 (6)
O1xx—Mn1—O2xviii92.70 (9)Ba1xxxii—O2—O2xix120.25 (5)
O1xxi—Mn1—O1xx79.30 (14)Ba1xxxii—O2—O2xviii120.25 (5)
O1xxi—Mn1—O292.70 (9)Ba1xxxii—O2—O1xxi60.63 (6)
O1xxi—Mn1—O2xix92.70 (9)Ba1xxxii—O2—O1xx60.63 (6)
O1xxi—Mn1—O2xviii169.55 (13)Ba1xxxii—O2—Nb1xxxii89.37 (10)
O1xxii—Mn1—O1xxi79.30 (14)Ba1xxxii—O2—Mn2xxxii89.37 (10)
O1xxii—Mn1—O1xx79.30 (14)Ba1xxxii—O2—Mn193.48 (10)
O1xxii—Mn1—O2169.55 (13)O2xxxiii—O2—Ba1xxxii59.75 (5)
O1xxii—Mn1—O2xix92.70 (9)O2xxxiii—O2—O2x90.000
O1xxii—Mn1—O2xviii92.70 (9)O2xxxiii—O2—O2xii59.74 (6)
Mn1xxiii—Mn1—O1xxii47.46 (9)O2xxxiii—O2—Ba2xxi59.55 (6)
Mn1xxiii—Mn1—O1xxi47.46 (9)O2xxxiii—O2—Ba2xxxii119.53 (6)
Mn1xxiii—Mn1—O1xx47.46 (9)O2xxxiii—O2—O2xix120.000
Mn1xxiii—Mn1—O2122.09 (9)O2xxxiii—O2—O2xviii180.0000 (1)
Mn1xxiii—Mn1—O2xix122.09 (9)O2xxxiii—O2—O1xxi93.37 (9)
Mn1xxiii—Mn1—O2xviii122.09 (9)O2xxxiii—O2—O1xx120.20 (6)
O2xvii—Nb1—Mn2O2xxxiii—O2—Nb1xxxii44.78 (5)
O2xxiv—Nb1—O2xvii90.45 (11)O2xxxiii—O2—Mn2xxxii44.78 (5)
O2xxiv—Nb1—Mn2O2xxxiii—O2—Mn1137.20 (6)
O2ix—Nb1—O2xxiv180.0000 (1)O2xxxiv—O2—O2xxxiii60.000
O2ix—Nb1—O2xvii89.55 (11)O2xxxiv—O2—Ba1xxxii59.75 (5)
O2ix—Nb1—Mn2O2xxxiv—O2—O2x59.74 (6)
O2xi—Nb1—O2ix90.45 (11)O2xxxiv—O2—O2xii90.000
O2xi—Nb1—O2xxiv89.55 (11)O2xxxiv—O2—Ba2xxi119.53 (6)
O2xi—Nb1—O2xvii180.0000 (1)O2xxxiv—O2—Ba2xxxii59.55 (6)
O2xi—Nb1—Mn2O2xxxiv—O2—O2xix180.0000 (1)
O2xxv—Nb1—O2xi89.55 (11)O2xxxiv—O2—O2xviii120.000
O2xxv—Nb1—O2ix89.55 (11)O2xxxiv—O2—O1xxi120.20 (6)
O2xxv—Nb1—O2xxiv90.45 (11)O2xxxiv—O2—O1xx93.37 (9)
O2xxv—Nb1—O2xvii90.45 (11)O2xxxiv—O2—Nb1xxxii44.78 (5)
O2xxv—Nb1—Mn2O2xxxiv—O2—Mn2xxxii44.78 (5)
O2vii—Nb1—O2xxv180.000O2xxxiv—O2—Mn1137.20 (6)
O2vii—Nb1—O2xi90.45 (11)Ba2v—O2—O2xxxiv118.98 (5)
O2vii—Nb1—O2ix90.45 (11)Ba2v—O2—O2xxxiii118.98 (5)
O2vii—Nb1—O2xxiv89.55 (11)Ba2v—O2—Ba1xxxii178.44 (12)
O2vii—Nb1—O2xvii89.55 (11)Ba2v—O2—O2x59.25 (7)
O2vii—Nb1—Mn2Ba2v—O2—O2xii59.25 (7)
O2xvii—Mn2—Nb1Ba2v—O2—Ba2xxi91.46 (6)
O2xxiv—Mn2—O2xvii90.45 (11)Ba2v—O2—Ba2xxxii91.46 (6)
O2xxiv—Mn2—Nb1Ba2v—O2—O2xix61.02 (5)
O2ix—Mn2—O2xxiv180.0000 (1)Ba2v—O2—O2xviii61.02 (5)
O2ix—Mn2—O2xvii89.55 (11)Ba2v—O2—O1xxi120.71 (10)
O2ix—Mn2—Nb1Ba2v—O2—O1xx120.71 (10)
O2xi—Mn2—O2ix90.45 (11)Ba2v—O2—Nb1xxxii89.07 (9)
O2xi—Mn2—O2xxiv89.55 (11)Ba2v—O2—Mn2xxxii89.07 (9)
O2xi—Mn2—O2xvii180.0000 (1)Ba2v—O2—Mn188.07 (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.
(barium_niobiumV_manganeseIII_oxide) top
Crystal data top
BaNb0.5Mn0.5O3V = 69.01 (1) Å3
Mr = 259.25Z = 1
Cubic, Pm3mDx = 6.238 (1) Mg m−3
a = 4.10182 (5) ÅT = 300 K
Data collection top
SSRL beam line 2-1
diffractometer
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Ba10000.1
Mn10.50.50.50.10.5
Nb10.50.50.50.10.5
O10.50.500.1
Geometric parameters (Å, º) top
Ba1—O1i2.9004 (1)Nb1—O1xiii2.0509 (1)
Ba1—O1ii2.9004 (1)Nb1—O1viii2.0509 (1)
Ba1—O1iii2.9004 (1)Nb1—O12.0509 (1)
Ba1—O1iv2.9004 (1)Nb1—O1xiv2.0509 (1)
Ba1—O1v2.9004 (1)Nb1—O1vii2.0509 (1)
Ba1—O1vi2.9004 (1)O1—Mn12.0509 (1)
Ba1—O1vii2.9004 (1)O1—Mn1xv2.0509 (1)
Ba1—O1viii2.9004 (1)O1—Nb12.0509 (1)
Ba1—O12.9004 (1)O1—Nb1xv2.0509 (1)
Ba1—O1ix2.9004 (1)O1—Ba1xvi2.9004 (1)
Ba1—O1x2.9004 (1)O1—Ba1xvii2.9004 (1)
Ba1—O1xi2.9004 (1)O1—O1xviii2.9004 (1)
Mn1—Nb10.00000O1—O1xix2.9004 (1)
Mn1—O1xii2.0509 (1)O1—O1viii2.9004 (1)
Mn1—O1xiii2.0509 (1)O1—O1vii2.9004 (1)
Mn1—O1viii2.0509 (1)O1—Ba1xx2.9004 (1)
Mn1—O12.0509 (1)O1—O1xii2.9004 (1)
Mn1—O1xiv2.0509 (1)O1—O1xiii2.9004 (1)
Mn1—O1vii2.0509 (1)O1—O1ii2.9004 (1)
Nb1—Mn10.00000O1—O1i2.9004 (1)
Nb1—O1xii2.0509 (1)O1—Ba12.9004 (1)
O1ii—Ba1—O1i60.000Ba1xvi—O1—Nb1xv90.000
O1iii—Ba1—O1ii60.000Ba1xvi—O1—Nb190.000
O1iii—Ba1—O1i120.000Ba1xvi—O1—Mn1xv90.000
O1iv—Ba1—O1iii180.000Ba1xvi—O1—Mn190.000
O1iv—Ba1—O1ii120.000Ba1xvii—O1—Ba1xvi180.000
O1iv—Ba1—O1i60.000Ba1xvii—O1—Nb1xv90.000
O1v—Ba1—O1iv120.000Ba1xvii—O1—Nb190.000
O1v—Ba1—O1iii60.000Ba1xvii—O1—Mn1xv90.000
O1v—Ba1—O1ii120.000Ba1xvii—O1—Mn190.000
O1v—Ba1—O1i180.000O1xviii—O1—Ba1xvii60.000
O1vi—Ba1—O1v60.000O1xviii—O1—Ba1xvi120.000
O1vi—Ba1—O1iv60.000O1xviii—O1—Nb1xv45.000
O1vi—Ba1—O1iii120.000O1xviii—O1—Nb1135.000
O1vi—Ba1—O1ii180.000O1xviii—O1—Mn1xv45.000
O1vi—Ba1—O1i120.000O1xviii—O1—Mn1135.000
O1vii—Ba1—O1vi60.000O1xix—O1—O1xviii60.000
O1vii—Ba1—O1v90.000O1xix—O1—Ba1xvii120.000
O1vii—Ba1—O1iv60.000O1xix—O1—Ba1xvi60.000
O1vii—Ba1—O1iii120.000O1xix—O1—Nb1xv45.000
O1vii—Ba1—O1ii120.000O1xix—O1—Nb1135.000
O1vii—Ba1—O1i90.000O1xix—O1—Mn1xv45.000
O1viii—Ba1—O1vii60.000O1xix—O1—Mn1135.000
O1viii—Ba1—O1vi90.000O1viii—O1—O1xix120.000
O1viii—Ba1—O1v60.000O1viii—O1—O1xviii180.000
O1viii—Ba1—O1iv120.000O1viii—O1—Ba1xvii120.000
O1viii—Ba1—O1iii60.000O1viii—O1—Ba1xvi60.000
O1viii—Ba1—O1ii90.000O1viii—O1—Nb1xv135.000
O1viii—Ba1—O1i120.000O1viii—O1—Nb145.000
O1—Ba1—O1viii60.000O1viii—O1—Mn1xv135.000
O1—Ba1—O1vii60.000O1viii—O1—Mn145.000
O1—Ba1—O1vi120.000O1vii—O1—O1viii60.000
O1—Ba1—O1v120.000O1vii—O1—O1xix180.0000 (1)
O1—Ba1—O1iv90.000O1vii—O1—O1xviii120.000
O1—Ba1—O1iii90.000O1vii—O1—Ba1xvii60.000
O1—Ba1—O1ii60.000O1vii—O1—Ba1xvi120.000
O1—Ba1—O1i60.000O1vii—O1—Nb1xv135.000
O1ix—Ba1—O1120.000O1vii—O1—Nb145.000
O1ix—Ba1—O1viii120.000O1vii—O1—Mn1xv135.000
O1ix—Ba1—O1vii180.000O1vii—O1—Mn145.000
O1ix—Ba1—O1vi120.000Ba1xx—O1—O1vii120.000
O1ix—Ba1—O1v90.000Ba1xx—O1—O1viii120.000
O1ix—Ba1—O1iv120.000Ba1xx—O1—O1xix60.000
O1ix—Ba1—O1iii60.000Ba1xx—O1—O1xviii60.000
O1ix—Ba1—O1ii60.000Ba1xx—O1—Ba1xvii90.000
O1ix—Ba1—O1i90.000Ba1xx—O1—Ba1xvi90.000
O1x—Ba1—O1ix60.000Ba1xx—O1—Nb1xv90.000
O1x—Ba1—O1120.000Ba1xx—O1—Nb190.000
O1x—Ba1—O1viii180.0000 (1)Ba1xx—O1—Mn1xv90.000
O1x—Ba1—O1vii120.000Ba1xx—O1—Mn190.000
O1x—Ba1—O1vi90.000O1xii—O1—Ba1xx60.000
O1x—Ba1—O1v120.000O1xii—O1—O1vii60.000
O1x—Ba1—O1iv60.000O1xii—O1—O1viii90.000
O1x—Ba1—O1iii120.000O1xii—O1—O1xix120.000
O1x—Ba1—O1ii90.000O1xii—O1—O1xviii90.000
O1x—Ba1—O1i60.000O1xii—O1—Ba1xvii60.000
O1xi—Ba1—O1x60.000O1xii—O1—Ba1xvi120.000
O1xi—Ba1—O1ix60.000O1xii—O1—Nb1xv135.000
O1xi—Ba1—O1180.000O1xii—O1—Nb145.000
O1xi—Ba1—O1viii120.000O1xii—O1—Mn1xv135.000
O1xi—Ba1—O1vii120.000O1xii—O1—Mn145.000
O1xi—Ba1—O1vi60.000O1xiii—O1—O1xii60.000
O1xi—Ba1—O1v60.000O1xiii—O1—Ba1xx60.000
O1xi—Ba1—O1iv90.000O1xiii—O1—O1vii90.000
O1xi—Ba1—O1iii90.000O1xiii—O1—O1viii60.000
O1xi—Ba1—O1ii120.000O1xiii—O1—O1xix90.000
O1xi—Ba1—O1i120.000O1xiii—O1—O1xviii120.000
O1xii—Mn1—Nb1O1xiii—O1—Ba1xvii120.000
O1xiii—Mn1—O1xii90.000O1xiii—O1—Ba1xvi60.000
O1xiii—Mn1—Nb1O1xiii—O1—Nb1xv135.000
O1viii—Mn1—O1xiii90.000O1xiii—O1—Nb145.000
O1viii—Mn1—O1xii180.0000 (1)O1xiii—O1—Mn1xv135.000
O1viii—Mn1—Nb1O1xiii—O1—Mn145.000
O1—Mn1—O1viii90.000O1ii—O1—O1xiii120.000
O1—Mn1—O1xiii90.000O1ii—O1—O1xii180.0000 (1)
O1—Mn1—O1xii90.000O1ii—O1—Ba1xx120.000
O1—Mn1—Nb1O1ii—O1—O1vii120.000
O1xiv—Mn1—O1180.000O1ii—O1—O1viii90.000
O1xiv—Mn1—O1viii90.000O1ii—O1—O1xix60.000
O1xiv—Mn1—O1xiii90.000O1ii—O1—O1xviii90.000
O1xiv—Mn1—O1xii90.000O1ii—O1—Ba1xvii120.000
O1xiv—Mn1—Nb1O1ii—O1—Ba1xvi60.000
O1vii—Mn1—O1xiv90.000O1ii—O1—Nb1xv45.000
O1vii—Mn1—O190.000O1ii—O1—Nb1135.000
O1vii—Mn1—O1viii90.000O1ii—O1—Mn1xv45.000
O1vii—Mn1—O1xiii180.000O1ii—O1—Mn1135.000
O1vii—Mn1—O1xii90.000O1i—O1—O1ii60.000
O1vii—Mn1—Nb1O1i—O1—O1xiii180.0000 (1)
O1xii—Nb1—Mn1O1i—O1—O1xii120.000
O1xiii—Nb1—O1xii90.000O1i—O1—Ba1xx120.000
O1xiii—Nb1—Mn1O1i—O1—O1vii90.000
O1viii—Nb1—O1xiii90.000O1i—O1—O1viii120.000
O1viii—Nb1—O1xii180.0000 (1)O1i—O1—O1xix90.000
O1viii—Nb1—Mn1O1i—O1—O1xviii60.000
O1—Nb1—O1viii90.000O1i—O1—Ba1xvii60.000
O1—Nb1—O1xiii90.000O1i—O1—Ba1xvi120.000
O1—Nb1—O1xii90.000O1i—O1—Nb1xv45.000
O1—Nb1—Mn1O1i—O1—Nb1135.000
O1xiv—Nb1—O1180.000O1i—O1—Mn1xv45.000
O1xiv—Nb1—O1viii90.000O1i—O1—Mn1135.000
O1xiv—Nb1—O1xiii90.000Ba1—O1—O1i60.000
O1xiv—Nb1—O1xii90.000Ba1—O1—O1ii60.000
O1xiv—Nb1—Mn1Ba1—O1—O1xiii120.000
O1vii—Nb1—O1xiv90.000Ba1—O1—O1xii120.000
O1vii—Nb1—O190.000Ba1—O1—Ba1xx180.0000 (1)
O1vii—Nb1—O1viii90.000Ba1—O1—O1vii60.000
O1vii—Nb1—O1xiii180.000Ba1—O1—O1viii60.000
O1vii—Nb1—O1xii90.000Ba1—O1—O1xix120.000
O1vii—Nb1—Mn1Ba1—O1—O1xviii120.000
Mn1xv—O1—Mn1180.000Ba1—O1—Ba1xvii90.000
Nb1—O1—Mn1xv180.000Ba1—O1—Ba1xvi90.000
Nb1—O1—Mn10.000Ba1—O1—Nb1xv90.000
Nb1xv—O1—Nb1180.000Ba1—O1—Nb190.000
Nb1xv—O1—Mn1xv0.000Ba1—O1—Mn1xv90.000
Nb1xv—O1—Mn1180.000Ba1—O1—Mn190.000
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.
(barium_niobiumV_manganeseII_oxide) top
Crystal data top
(Ba3MnNb2O9)0.333V = 559.07 (10) Å3
Mr = 265.58Z = 8
Cubic, Fm3mDx = 6.310 (1) Mg m−3
a = 8.2380 (5) ÅT = 300 K
Data collection top
SSRL beam line 2-1
diffractometer
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Ba10.250.250.250.48341
Nb10000.483410.3333
Mn10000.483410.6667
Nb20.50.50.50.48341
O10.247000.48341
Geometric parameters (Å, º) top
Ba1—O1i2.9127 (2)Mn1—O1xiii2.0348 (1)
Ba1—O1ii2.9127 (2)Mn1—O1xiv2.0348 (1)
Ba1—O1iii2.9127 (2)Nb2—O1vii2.0842 (1)
Ba1—O1iv2.9127 (2)Nb2—O1xv2.0842 (1)
Ba1—O1v2.9127 (2)Nb2—O1viii2.0842 (1)
Ba1—O1vi2.9127 (2)Nb2—O1xi2.0842 (1)
Ba1—O12.9127 (2)Nb2—O1xvi2.0842 (1)
Ba1—O1vii2.9127 (2)Nb2—O1xvii2.0842 (1)
Ba1—O1viii2.9127 (2)O1—Nb12.0348 (1)
Ba1—O1ix2.9127 (2)O1—Mn12.0348 (1)
Ba1—O1x2.9127 (2)O1—Nb2xviii2.0842 (1)
Ba1—O1xi2.9127 (2)O1—O1ix2.8776 (2)
Nb1—Mn10.00000O1—O1x2.8776 (2)
Nb1—O1ix2.0348 (1)O1—O1xii2.8776 (2)
Nb1—O1xii2.0348 (1)O1—O1xiii2.8776 (2)
Nb1—O12.0348 (1)O1—Ba1xix2.9127 (2)
Nb1—O1x2.0348 (1)O1—Ba1xx2.9127 (2)
Nb1—O1xiii2.0348 (1)O1—Ba12.9127 (2)
Nb1—O1xiv2.0348 (1)O1—Ba1xxi2.9127 (2)
Mn1—Nb10.00000O1—O1xxii2.9475 (2)
Mn1—O1ix2.0348 (1)O1—O1xxiii2.9475 (2)
Mn1—O1xii2.0348 (1)O1—O1vi2.9475 (2)
Mn1—O12.0348 (1)O1—O1ii2.9475 (2)
Mn1—O1x2.0348 (1)
O1ii—Ba1—O1i59.205O1xvi—Nb2—O1xi90.000
O1iii—Ba1—O1ii179.028O1xvi—Nb2—O1viii180.000
O1iii—Ba1—O1i119.998O1xvi—Nb2—O1xv90.000
O1iv—Ba1—O1iii59.205O1xvi—Nb2—O1vii90.000
O1iv—Ba1—O1ii119.998O1xvii—Nb2—O1xvi90.000
O1iv—Ba1—O1i60.793O1xvii—Nb2—O1xi180.000
O1v—Ba1—O1iv119.998O1xvii—Nb2—O1viii90.000
O1v—Ba1—O1iii60.793O1xvii—Nb2—O1xv90.000
O1v—Ba1—O1ii119.998O1xvii—Nb2—O1vii90.000
O1v—Ba1—O1i179.028Mn1—O1—Nb10.000
O1vi—Ba1—O1v59.205Nb2xviii—O1—Mn1180.000
O1vi—Ba1—O1iv179.028Nb2xviii—O1—Nb1180.000
O1vi—Ba1—O1iii119.998O1ix—O1—Nb2xviii135.000
O1vi—Ba1—O1ii60.793O1ix—O1—Mn145.000
O1vi—Ba1—O1i119.998O1ix—O1—Nb145.000
O1—Ba1—O1vi60.793O1x—O1—O1ix60.000
O1—Ba1—O1v90.004O1x—O1—Nb2xviii135.000
O1—Ba1—O1iv119.998O1x—O1—Mn145.000
O1—Ba1—O1iii119.998O1x—O1—Nb145.000
O1—Ba1—O1ii60.793O1xii—O1—O1x90.000
O1—Ba1—O1i90.004O1xii—O1—O1ix60.000
O1vii—Ba1—O1119.998O1xii—O1—Nb2xviii135.000
O1vii—Ba1—O1vi90.004O1xii—O1—Mn145.000
O1vii—Ba1—O1v119.998O1xii—O1—Nb145.000
O1vii—Ba1—O1iv90.004O1xiii—O1—O1xii60.000
O1vii—Ba1—O1iii119.998O1xiii—O1—O1x60.000
O1vii—Ba1—O1ii59.205O1xiii—O1—O1ix90.000
O1vii—Ba1—O1i59.205O1xiii—O1—Nb2xviii135.000
O1viii—Ba1—O1vii60.793O1xiii—O1—Mn145.000
O1viii—Ba1—O1179.028O1xiii—O1—Nb145.000
O1viii—Ba1—O1vi119.998Ba1xix—O1—O1xiii120.397
O1viii—Ba1—O1v90.004Ba1xix—O1—O1xii60.397
O1viii—Ba1—O1iv59.205Ba1xix—O1—O1x120.397
O1viii—Ba1—O1iii59.205Ba1xix—O1—O1ix60.397
O1viii—Ba1—O1ii119.998Ba1xix—O1—Nb2xviii89.514
O1viii—Ba1—O1i90.004Ba1xix—O1—Mn190.486
O1ix—Ba1—O1viii119.998Ba1xix—O1—Nb190.486
O1ix—Ba1—O1vii179.028Ba1xx—O1—Ba1xix179.028
O1ix—Ba1—O159.205Ba1xx—O1—O1xiii60.397
O1ix—Ba1—O1vi90.004Ba1xx—O1—O1xii120.397
O1ix—Ba1—O1v60.793Ba1xx—O1—O1x60.397
O1ix—Ba1—O1iv90.004Ba1xx—O1—O1ix120.397
O1ix—Ba1—O1iii60.793Ba1xx—O1—Nb2xviii89.514
O1ix—Ba1—O1ii119.998Ba1xx—O1—Mn190.486
O1ix—Ba1—O1i119.998Ba1xx—O1—Nb190.486
O1x—Ba1—O1ix59.205Ba1—O1—Ba1xx89.996
O1x—Ba1—O1viii119.998Ba1—O1—Ba1xix89.996
O1x—Ba1—O1vii119.998Ba1—O1—O1xiii120.397
O1x—Ba1—O159.205Ba1—O1—O1xii120.397
O1x—Ba1—O1vi119.998Ba1—O1—O1x60.397
O1x—Ba1—O1v119.998Ba1—O1—O1ix60.397
O1x—Ba1—O1iv60.793Ba1—O1—Nb2xviii89.514
O1x—Ba1—O1iii90.004Ba1—O1—Mn190.486
O1x—Ba1—O1ii90.004Ba1—O1—Nb190.486
O1x—Ba1—O1i60.793Ba1xxi—O1—Ba1179.028
O1xi—Ba1—O1x179.028Ba1xxi—O1—Ba1xx89.996
O1xi—Ba1—O1ix119.998Ba1xxi—O1—Ba1xix89.996
O1xi—Ba1—O1viii60.793Ba1xxi—O1—O1xiii60.397
O1xi—Ba1—O1vii60.793Ba1xxi—O1—O1xii60.397
O1xi—Ba1—O1119.998Ba1xxi—O1—O1x120.397
O1xi—Ba1—O1vi59.205Ba1xxi—O1—O1ix120.397
O1xi—Ba1—O1v59.205Ba1xxi—O1—Nb2xviii89.514
O1xi—Ba1—O1iv119.998Ba1xxi—O1—Mn190.486
O1xi—Ba1—O1iii90.004Ba1xxi—O1—Nb190.486
O1xi—Ba1—O1ii90.004O1xxii—O1—Ba1xxi59.603
O1xi—Ba1—O1i119.998O1xxii—O1—Ba1119.603
O1ix—Nb1—Mn1O1xxii—O1—Ba1xx59.603
O1xii—Nb1—O1ix90.000O1xxii—O1—Ba1xix119.603
O1xii—Nb1—Mn1O1xxii—O1—O1xiii90.000
O1—Nb1—O1xii90.000O1xxii—O1—O1xii120.000
O1—Nb1—O1ix90.000O1xxii—O1—O1x120.000
O1—Nb1—Mn1O1xxii—O1—O1ix180.000
O1x—Nb1—O190.000O1xxii—O1—Nb2xviii45.000
O1x—Nb1—O1xii180.000O1xxii—O1—Mn1135.000
O1x—Nb1—O1ix90.000O1xxii—O1—Nb1135.000
O1x—Nb1—Mn1O1xxiii—O1—O1xxii60.000
O1xiii—Nb1—O1x90.000O1xxiii—O1—Ba1xxi59.603
O1xiii—Nb1—O190.000O1xxiii—O1—Ba1119.603
O1xiii—Nb1—O1xii90.000O1xxiii—O1—Ba1xx119.603
O1xiii—Nb1—O1ix180.000O1xxiii—O1—Ba1xix59.603
O1xiii—Nb1—Mn1O1xxiii—O1—O1xiii120.000
O1xiv—Nb1—O1xiii90.000O1xxiii—O1—O1xii90.000
O1xiv—Nb1—O1x90.000O1xxiii—O1—O1x180.000
O1xiv—Nb1—O1180.000O1xxiii—O1—O1ix120.000
O1xiv—Nb1—O1xii90.000O1xxiii—O1—Nb2xviii45.000
O1xiv—Nb1—O1ix90.000O1xxiii—O1—Mn1135.000
O1xiv—Nb1—Mn1O1xxiii—O1—Nb1135.000
O1ix—Mn1—Nb1O1vi—O1—O1xxiii60.000
O1xii—Mn1—O1ix90.000O1vi—O1—O1xxii90.000
O1xii—Mn1—Nb1O1vi—O1—Ba1xxi119.603
O1—Mn1—O1xii90.000O1vi—O1—Ba159.603
O1—Mn1—O1ix90.000O1vi—O1—Ba1xx119.603
O1—Mn1—Nb1O1vi—O1—Ba1xix59.603
O1x—Mn1—O190.000O1vi—O1—O1xiii180.000
O1x—Mn1—O1xii180.000O1vi—O1—O1xii120.000
O1x—Mn1—O1ix90.000O1vi—O1—O1x120.000
O1x—Mn1—Nb1O1vi—O1—O1ix90.000
O1xiii—Mn1—O1x90.000O1vi—O1—Nb2xviii45.000
O1xiii—Mn1—O190.000O1vi—O1—Mn1135.000
O1xiii—Mn1—O1xii90.000O1vi—O1—Nb1135.000
O1xiii—Mn1—O1ix180.000O1ii—O1—O1vi60.000
O1xiii—Mn1—Nb1O1ii—O1—O1xxiii90.000
O1xiv—Mn1—O1xiii90.000O1ii—O1—O1xxii60.000
O1xiv—Mn1—O1x90.000O1ii—O1—Ba1xxi119.603
O1xiv—Mn1—O1180.000O1ii—O1—Ba159.603
O1xiv—Mn1—O1xii90.000O1ii—O1—Ba1xx59.603
O1xiv—Mn1—O1ix90.000O1ii—O1—Ba1xix119.603
O1xiv—Mn1—Nb1O1ii—O1—O1xiii120.000
O1xv—Nb2—O1vii180.000O1ii—O1—O1xii180.0000 (1)
O1viii—Nb2—O1xv90.000O1ii—O1—O1x90.000
O1viii—Nb2—O1vii90.000O1ii—O1—O1ix120.000
O1xi—Nb2—O1viii90.000O1ii—O1—Nb2xviii45.000
O1xi—Nb2—O1xv90.000O1ii—O1—Mn1135.000
O1xi—Nb2—O1vii90.000O1ii—O1—Nb1135.000
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.
(12R-barium_niobium_manganese_oxide) top
Crystal data top
Ba4NbMn3O12Z = 3
Mr = 999.02Dx = 6.209 (1) Mg m−3
Hexagonal, R3mSynchrotron X-ray radiation, λ = 0.729277 Å
a = 5.73256 (3) ŵ = 20.22 mm−1
c = 28.16620 (19) ÅT = 300 K
V = 801.60 (1) Å3cylinder, 1 × 0.5 mm
Data collection top
SSRL beam line 2-1
diffractometer		Scan method: step
Specimen mounting: Glass capillary2θmin = 8.5°, 2θmax = 84°, 2θstep = 0.005°
Data collection mode: transmission
Refinement top
Rp = 0.06236 parameters
Rwp = 0.0870 restraints
Rexp = 0.167
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Ba1000.12960 (3)0.61 (9)
Ba2000.28541 (3)0.61 (9)
Nb30000.43 (8)
Mn1000.50.43 (8)
Mn5000.41098 (7)0.43 (8)
O10.477780.522220.12374 (16)0.65 (10)
O20.501880.498120.29246 (19)0.65 (10)
Geometric parameters (Å, º) top
Ba1—O1i2.8795 (2)Mn1—Mn5xviii2.5074 (18)
Ba1—O1ii2.8795 (2)Mn1—Mn52.5074 (18)
Ba1—O1iii2.8795 (2)Mn5—O1xvii1.935 (3)
Ba1—O1iv2.8795 (2)Mn5—O1xv1.935 (3)
Ba1—O12.8795 (2)Mn5—O1xvi1.935 (3)
Ba1—O1v2.8795 (2)Mn5—O2x1.968 (3)
Ba1—O1vi2.932 (4)Mn5—O2xi1.968 (3)
Ba1—O1vii2.932 (4)Mn5—O2ix1.968 (3)
Ba1—O1viii2.932 (4)Mn5—Mn12.5074 (18)
Ba1—O2viii2.987 (5)O1—Mn1xix1.876 (3)
Ba1—O2vii2.987 (5)O1—Mn5xix1.935 (3)
Ba1—O2vi2.987 (5)O1—O1xx2.4842 (1)
Ba2—O1viii2.842 (4)O1—O1iii2.4842 (1)
Ba2—O1vii2.842 (4)O1—O1viii2.811 (8)
Ba2—O1vi2.842 (4)O1—O1xxi2.811 (8)
Ba2—O2i2.8732 (5)O1—O2xxi2.812 (6)
Ba2—O2iii2.8732 (5)O1—O2viii2.812 (6)
Ba2—O2iv2.8732 (5)O1—Ba2vii2.842 (4)
Ba2—O2ii2.8732 (5)O1—Ba12.8795 (2)
Ba2—O2v2.8732 (5)O1—Ba1xxii2.8795 (2)
Ba2—O22.8732 (5)O1—Ba1vii2.932 (4)
Ba2—O2ix3.009 (5)O2—Mn5x1.968 (3)
Ba2—O2x3.009 (5)O2—Nb3xxiii2.001 (3)
Ba2—O2xi3.009 (5)O2—O1xxi2.812 (6)
Nb3—O2vii2.001 (3)O2—O1viii2.812 (6)
Nb3—O2vi2.001 (3)O2—O2xi2.825 (9)
Nb3—O2xii2.001 (3)O2—O2xxiv2.825 (9)
Nb3—O2xiii2.001 (3)O2—O2ii2.8340 (1)
Nb3—O2viii2.001 (3)O2—O2xxv2.8340 (1)
Nb3—O2xiv2.001 (3)O2—Ba2xxii2.8732 (5)
Mn1—O1ix1.876 (3)O2—Ba22.8732 (5)
Mn1—O1xv1.876 (3)O2—O2iii2.8986 (1)
Mn1—O1x1.876 (3)O2—O2xx2.8986 (1)
Mn1—O1xvi1.876 (3)O2—Ba1vii2.987 (5)
Mn1—O1xvii1.876 (3)O2—Ba2x3.009 (5)
Mn1—O1xi1.876 (3)
O1ii—Ba1—O1i51.107 (4)O1xvi—Mn5—O1xvii79.89 (16)
O1iii—Ba1—O1ii119.674 (13)O2x—Mn5—O1xvi92.18 (12)
O1iii—Ba1—O1i169.02 (8)O2x—Mn5—O1xv169.60 (18)
O1iv—Ba1—O1iii68.674 (5)O2x—Mn5—O1xvii92.18 (12)
O1iv—Ba1—O1ii169.02 (8)O2xi—Mn5—O2x94.85 (19)
O1iv—Ba1—O1i119.674 (13)O2xi—Mn5—O1xvi92.18 (12)
O1—Ba1—O1iv119.674 (13)O2xi—Mn5—O1xv92.18 (12)
O1—Ba1—O1iii51.107 (4)O2xi—Mn5—O1xvii169.60 (18)
O1—Ba1—O1ii68.674 (5)O2ix—Mn5—O2xi94.85 (19)
O1—Ba1—O1i119.674 (13)O2ix—Mn5—O2x94.85 (19)
O1v—Ba1—O1169.02 (8)O2ix—Mn5—O1xvi169.60 (18)
O1v—Ba1—O1iv51.107 (4)O2ix—Mn5—O1xv92.18 (12)
O1v—Ba1—O1iii119.674 (13)O2ix—Mn5—O1xvii92.18 (12)
O1v—Ba1—O1ii119.674 (13)Mn1—Mn5—O2ix121.75 (14)
O1v—Ba1—O1i68.674 (5)Mn1—Mn5—O2xi121.75 (14)
O1vi—Ba1—O1v57.86 (14)Mn1—Mn5—O2x121.75 (14)
O1vi—Ba1—O1124.82 (4)Mn1—Mn5—O1xvi47.85 (11)
O1vi—Ba1—O1iv57.86 (14)Mn1—Mn5—O1xv47.85 (11)
O1vi—Ba1—O1iii95.34 (7)Mn1—Mn5—O1xvii47.85 (11)
O1vi—Ba1—O1ii124.82 (4)Mn5xix—O1—Mn1xix82.28 (4)
O1vi—Ba1—O1i95.34 (7)O1xx—O1—Mn5xix50.06 (8)
O1vii—Ba1—O1vi67.29 (9)O1xx—O1—Mn1xix48.54 (8)
O1vii—Ba1—O1v95.34 (7)O1iii—O1—O1xx60.000
O1vii—Ba1—O195.34 (7)O1iii—O1—Mn5xix50.06 (8)
O1vii—Ba1—O1iv124.82 (4)O1iii—O1—Mn1xix48.54 (8)
O1vii—Ba1—O1iii124.82 (4)O1viii—O1—O1iii63.78 (8)
O1vii—Ba1—O1ii57.86 (14)O1viii—O1—O1xx90.000
O1vii—Ba1—O1i57.86 (14)O1viii—O1—Mn5xix112.84 (4)
O1viii—Ba1—O1vii67.29 (9)O1viii—O1—Mn1xix41.46 (8)
O1viii—Ba1—O1vi67.29 (9)O1xxi—O1—O1viii52.44 (17)
O1viii—Ba1—O1v124.82 (4)O1xxi—O1—O1iii90.000
O1viii—Ba1—O157.86 (14)O1xxi—O1—O1xx63.78 (8)
O1viii—Ba1—O1iv95.34 (7)O1xxi—O1—Mn5xix112.84 (4)
O1viii—Ba1—O1iii57.86 (14)O1xxi—O1—Mn1xix41.46 (8)
O1viii—Ba1—O1ii95.34 (7)O2xxi—O1—O1xxi115.60 (8)
O1viii—Ba1—O1i124.82 (4)O2xxi—O1—O1viii152.56 (3)
O2viii—Ba1—O1viii107.01 (8)O2xxi—O1—O1iii94.227 (9)
O2viii—Ba1—O1vii144.91 (4)O2xxi—O1—O1xx63.78 (6)
O2viii—Ba1—O1vi144.91 (4)O2xxi—O1—Mn5xix44.39 (8)
O2viii—Ba1—O1v113.78 (10)O2xxi—O1—Mn1xix111.88 (7)
O2viii—Ba1—O157.24 (10)O2viii—O1—O2xxi62.06 (14)
O2viii—Ba1—O1iv89.66 (8)O2viii—O1—O1xxi152.56 (3)
O2viii—Ba1—O1iii57.24 (10)O2viii—O1—O1viii115.60 (8)
O2viii—Ba1—O1ii89.66 (8)O2viii—O1—O1iii63.78 (6)
O2viii—Ba1—O1i113.78 (10)O2viii—O1—O1xx94.227 (9)
O2vii—Ba1—O2viii56.64 (9)O2viii—O1—Mn5xix44.39 (8)
O2vii—Ba1—O1viii144.91 (4)O2viii—O1—Mn1xix111.88 (7)
O2vii—Ba1—O1vii107.01 (8)Ba2vii—O1—O2viii61.09 (10)
O2vii—Ba1—O1vi144.91 (4)Ba2vii—O1—O2xxi61.09 (10)
O2vii—Ba1—O1v89.66 (8)Ba2vii—O1—O1xxi144.544 (16)
O2vii—Ba1—O189.66 (8)Ba2vii—O1—O1viii144.544 (16)
O2vii—Ba1—O1iv113.78 (10)Ba2vii—O1—O1iii124.85 (5)
O2vii—Ba1—O1iii113.78 (10)Ba2vii—O1—O1xx124.85 (5)
O2vii—Ba1—O1ii57.24 (10)Ba2vii—O1—Mn5xix89.14 (16)
O2vii—Ba1—O1i57.24 (10)Ba2vii—O1—Mn1xix171.42 (17)
O2vi—Ba1—O2vii56.64 (9)Ba1—O1—Ba2vii89.57 (6)
O2vi—Ba1—O2viii56.64 (9)Ba1—O1—O2viii63.30 (7)
O2vi—Ba1—O1viii144.91 (4)Ba1—O1—O2xxi125.24 (15)
O2vi—Ba1—O1vii144.91 (4)Ba1—O1—O1xxi114.20 (18)
O2vi—Ba1—O1vi107.01 (8)Ba1—O1—O1viii61.997 (16)
O2vi—Ba1—O1v57.24 (10)Ba1—O1—O1iii64.4466 (18)
O2vi—Ba1—O1113.78 (10)Ba1—O1—O1xx124.337 (3)
O2vi—Ba1—O1iv57.24 (10)Ba1—O1—Mn5xix95.47 (6)
O2vi—Ba1—O1iii89.66 (8)Ba1—O1—Mn1xix91.24 (7)
O2vi—Ba1—O1ii113.78 (10)Ba1xxii—O1—Ba1169.02 (8)
O2vi—Ba1—O1i89.66 (8)Ba1xxii—O1—Ba2vii89.57 (6)
O1vii—Ba2—O1viii69.71 (10)Ba1xxii—O1—O2viii125.24 (15)
O1vi—Ba2—O1vii69.71 (10)Ba1xxii—O1—O2xxi63.30 (7)
O1vi—Ba2—O1viii69.71 (10)Ba1xxii—O1—O1xxi61.997 (16)
O2i—Ba2—O1vi92.73 (8)Ba1xxii—O1—O1viii114.20 (18)
O2i—Ba2—O1vii58.93 (11)Ba1xxii—O1—O1iii124.337 (3)
O2i—Ba2—O1viii128.62 (11)Ba1xxii—O1—O1xx64.4466 (18)
O2iii—Ba2—O2i172.0 (2)Ba1xxii—O1—Mn5xix95.47 (6)
O2iii—Ba2—O1vi92.73 (8)Ba1xxii—O1—Mn1xix91.24 (7)
O2iii—Ba2—O1vii128.62 (11)Ba1vii—O1—Ba1xxii84.66 (7)
O2iii—Ba2—O1viii58.93 (11)Ba1vii—O1—Ba184.66 (7)
O2iv—Ba2—O2iii59.098 (11)Ba1vii—O1—Ba2vii98.934 (14)
O2iv—Ba2—O2i119.53 (3)Ba1vii—O1—O2viii140.71 (3)
O2iv—Ba2—O1vi58.93 (11)Ba1vii—O1—O2xxi140.71 (3)
O2iv—Ba2—O1vii128.62 (11)Ba1vii—O1—O1xxi60.14 (13)
O2iv—Ba2—O1viii92.73 (8)Ba1vii—O1—O1viii60.14 (13)
O2ii—Ba2—O2iv172.0 (2)Ba1vii—O1—O1iii123.65 (5)
O2ii—Ba2—O2iii119.53 (3)Ba1vii—O1—O1xx123.65 (5)
O2ii—Ba2—O2i60.586 (11)Ba1vii—O1—Mn5xix171.93 (16)
O2ii—Ba2—O1vi128.62 (11)Ba1vii—O1—Mn1xix89.64 (17)
O2ii—Ba2—O1vii58.93 (11)Nb3xxiii—O2—Mn5x176.62 (11)
O2ii—Ba2—O1viii92.73 (8)O1xxi—O2—Nb3xxiii139.11 (11)
O2v—Ba2—O2ii119.53 (3)O1xxi—O2—Mn5x43.44 (10)
O2v—Ba2—O2iv60.586 (11)O1viii—O2—O1xxi52.43 (12)
O2v—Ba2—O2iii119.53 (3)O1viii—O2—Nb3xxiii139.11 (11)
O2v—Ba2—O2i59.098 (11)O1viii—O2—Mn5x43.44 (10)
O2v—Ba2—O1vi58.93 (11)O2xi—O2—O1viii123.61 (7)
O2v—Ba2—O1vii92.73 (8)O2xi—O2—O1xxi175.43 (12)
O2v—Ba2—O1viii128.62 (11)O2xi—O2—Nb3xxiii45.09 (9)
O2—Ba2—O2v172.0 (2)O2xi—O2—Mn5x132.47 (10)
O2—Ba2—O2ii59.098 (11)O2xxiv—O2—O2xi60.2 (2)
O2—Ba2—O2iv119.53 (3)O2xxiv—O2—O1viii175.43 (12)
O2—Ba2—O2iii60.586 (11)O2xxiv—O2—O1xxi123.61 (7)
O2—Ba2—O2i119.53 (3)O2xxiv—O2—Nb3xxiii45.09 (9)
O2—Ba2—O1vi128.62 (11)O2xxiv—O2—Mn5x132.47 (10)
O2—Ba2—O1vii92.73 (8)O2ii—O2—O2xxiv90.000
O2—Ba2—O1viii58.93 (11)O2ii—O2—O2xi59.89 (11)
O2ix—Ba2—O2114.91 (6)O2ii—O2—O1viii94.227 (9)
O2ix—Ba2—O2v57.34 (15)O2ii—O2—O1xxi121.03 (7)
O2ix—Ba2—O2ii86.91 (9)O2ii—O2—Nb3xxiii44.91 (9)
O2ix—Ba2—O2iv86.91 (9)O2ii—O2—Mn5x137.43 (10)
O2ix—Ba2—O2iii114.91 (6)O2xxv—O2—O2ii60.000
O2ix—Ba2—O2i57.34 (15)O2xxv—O2—O2xxiv59.89 (11)
O2ix—Ba2—O1vi116.17 (7)O2xxv—O2—O2xi90.000
O2ix—Ba2—O1vii116.17 (7)O2xxv—O2—O1viii121.03 (7)
O2ix—Ba2—O1viii172.49 (9)O2xxv—O2—O1xxi94.227 (9)
O2x—Ba2—O2ix57.58 (10)O2xxv—O2—Nb3xxiii44.91 (9)
O2x—Ba2—O286.91 (9)O2xxv—O2—Mn5x137.43 (10)
O2x—Ba2—O2v86.91 (9)Ba2xxii—O2—O2xxv60.451 (5)
O2x—Ba2—O2ii114.91 (6)Ba2xxii—O2—O2ii120.293 (5)
O2x—Ba2—O2iv57.34 (15)Ba2xxii—O2—O2xxiv63.755 (18)
O2x—Ba2—O2iii57.34 (15)Ba2xxii—O2—O2xi124.0 (2)
O2x—Ba2—O2i114.91 (6)Ba2xxii—O2—O1viii112.40 (15)
O2x—Ba2—O1vi116.17 (7)Ba2xxii—O2—O1xxi59.98 (7)
O2x—Ba2—O1vii172.49 (9)Ba2xxii—O2—Nb3xxiii92.58 (5)
O2x—Ba2—O1viii116.17 (7)Ba2xxii—O2—Mn5x87.60 (7)
O2xi—Ba2—O2x57.58 (10)Ba2—O2—Ba2xxii172.0 (2)
O2xi—Ba2—O2ix57.58 (10)Ba2—O2—O2xxv120.293 (5)
O2xi—Ba2—O257.34 (15)Ba2—O2—O2ii60.451 (5)
O2xi—Ba2—O2v114.91 (6)Ba2—O2—O2xxiv124.0 (2)
O2xi—Ba2—O2ii57.34 (15)Ba2—O2—O2xi63.755 (18)
O2xi—Ba2—O2iv114.91 (6)Ba2—O2—O1viii59.98 (7)
O2xi—Ba2—O2iii86.91 (9)Ba2—O2—O1xxi112.40 (15)
O2xi—Ba2—O2i86.91 (9)Ba2—O2—Nb3xxiii92.58 (5)
O2xi—Ba2—O1vi172.49 (9)Ba2—O2—Mn5x87.60 (7)
O2xi—Ba2—O1vii116.17 (7)O2iii—O2—Ba259.707 (5)
O2xi—Ba2—O1viii116.17 (7)O2iii—O2—Ba2xxii119.549 (5)
O2vi—Nb3—O2vii90.19 (18)O2iii—O2—O2xxv180.000
O2xii—Nb3—O2vi89.81 (18)O2iii—O2—O2ii120.000
O2xii—Nb3—O2vii180.000O2iii—O2—O2xxiv120.11 (11)
O2xiii—Nb3—O2xii90.19 (18)O2iii—O2—O2xi90.000
O2xiii—Nb3—O2vi180.000O2iii—O2—O1viii58.97 (7)
O2xiii—Nb3—O2vii89.81 (18)O2iii—O2—O1xxi85.773 (9)
O2viii—Nb3—O2xiii89.81 (18)O2iii—O2—Nb3xxiii135.09 (9)
O2viii—Nb3—O2xii89.81 (18)O2iii—O2—Mn5x42.57 (10)
O2viii—Nb3—O2vi90.19 (18)O2xx—O2—O2iii60.000
O2viii—Nb3—O2vii90.19 (18)O2xx—O2—Ba2119.549 (5)
O2xiv—Nb3—O2viii180.0000 (1)O2xx—O2—Ba2xxii59.707 (5)
O2xiv—Nb3—O2xiii90.19 (18)O2xx—O2—O2xxv120.000
O2xiv—Nb3—O2xii90.19 (18)O2xx—O2—O2ii180.000
O2xiv—Nb3—O2vi89.81 (18)O2xx—O2—O2xxiv90.000
O2xiv—Nb3—O2vii89.81 (18)O2xx—O2—O2xi120.11 (11)
O1xv—Mn1—O1ix97.07 (16)O2xx—O2—O1viii85.773 (9)
O1x—Mn1—O1xv180.0000 (1)O2xx—O2—O1xxi58.97 (7)
O1x—Mn1—O1ix82.93 (16)O2xx—O2—Nb3xxiii135.09 (9)
O1xvi—Mn1—O1x97.07 (16)O2xx—O2—Mn5x42.57 (10)
O1xvi—Mn1—O1xv82.93 (16)Ba1vii—O2—O2xx118.32 (5)
O1xvi—Mn1—O1ix180.000Ba1vii—O2—O2iii118.32 (5)
O1xvii—Mn1—O1xvi82.93 (16)Ba1vii—O2—Ba286.89 (10)
O1xvii—Mn1—O1x97.07 (16)Ba1vii—O2—Ba2xxii86.89 (10)
O1xvii—Mn1—O1xv82.93 (16)Ba1vii—O2—O2xxv61.68 (5)
O1xvii—Mn1—O1ix97.07 (16)Ba1vii—O2—O2ii61.68 (5)
O1xi—Mn1—O1xvii180.0000 (1)Ba1vii—O2—O2xxiv121.56 (7)
O1xi—Mn1—O1xvi97.07 (16)Ba1vii—O2—O2xi121.56 (7)
O1xi—Mn1—O1x82.93 (16)Ba1vii—O2—O1viii59.46 (11)
O1xi—Mn1—O1xv97.07 (16)Ba1vii—O2—O1xxi59.46 (11)
O1xi—Mn1—O1ix82.93 (16)Ba1vii—O2—Nb3xxiii91.92 (8)
Mn5xviii—Mn1—O1xi49.87 (11)Ba1vii—O2—Mn5x91.46 (19)
Mn5xviii—Mn1—O1xvii130.13 (11)Ba2x—O2—Ba1vii179.43 (12)
Mn5xviii—Mn1—O1xvi130.13 (11)Ba2x—O2—O2xx61.21 (5)
Mn5xviii—Mn1—O1x49.87 (11)Ba2x—O2—O2iii61.21 (5)
Mn5xviii—Mn1—O1xv130.13 (11)Ba2x—O2—Ba293.09 (9)
Mn5xviii—Mn1—O1ix49.87 (11)Ba2x—O2—Ba2xxii93.09 (9)
Mn5—Mn1—Mn5xviii180.000Ba2x—O2—O2xxv118.79 (5)
Mn5—Mn1—O1xi130.13 (11)Ba2x—O2—O2ii118.79 (5)
Mn5—Mn1—O1xvii49.87 (11)Ba2x—O2—O2xxiv58.91 (16)
Mn5—Mn1—O1xvi49.87 (11)Ba2x—O2—O2xi58.91 (16)
Mn5—Mn1—O1x130.13 (11)Ba2x—O2—O1viii120.05 (4)
Mn5—Mn1—O1xv49.87 (11)Ba2x—O2—O1xxi120.05 (4)
Mn5—Mn1—O1ix130.13 (11)Ba2x—O2—Nb3xxiii88.65 (19)
O1xv—Mn5—O1xvii79.89 (16)Ba2x—O2—Mn5x87.97 (8)
O1xvi—Mn5—O1xv79.89 (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.
(barium_niobiumV_manganeseIII_oxide_2) top
Crystal data top
BaNb0.5Mn0.5O3V = 68.80 (1) Å3
Mr = 259.25Z = 1
Cubic, Pm3mDx = 6.258 (1) Mg m−3
a = 4.09752 (4) ÅT = 300 K
Data collection top
SSRL beam line 2-1
diffractometer
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Ba10000.58 (9)
Mn10.50.50.50.58 (9)0.5
Nb10.50.50.50.58 (9)0.5
O10.50.500.58 (9)
Geometric parameters (Å, º) top
Ba1—O1i2.8974 (1)Nb1—O1xiii2.0488 (1)
Ba1—O1ii2.8974 (1)Nb1—O1viii2.0488 (1)
Ba1—O1iii2.8974 (1)Nb1—O12.0488 (1)
Ba1—O1iv2.8974 (1)Nb1—O1xiv2.0488 (1)
Ba1—O1v2.8974 (1)Nb1—O1vii2.0488 (1)
Ba1—O1vi2.8974 (1)O1—Mn12.0488 (1)
Ba1—O1vii2.8974 (1)O1—Nb12.0488 (1)
Ba1—O1viii2.8974 (1)O1—Nb1xv2.0488 (1)
Ba1—O12.8974 (1)O1—Mn1xv2.0488 (1)
Ba1—O1ix2.8974 (1)O1—Ba1xvi2.8974 (1)
Ba1—O1x2.8974 (1)O1—Ba1xvii2.8974 (1)
Ba1—O1xi2.8974 (1)O1—O1viii2.8974 (1)
Mn1—Nb10.00000O1—O1xviii2.8974 (1)
Mn1—O1xii2.0488 (1)O1—O1xix2.8974 (1)
Mn1—O1xiii2.0488 (1)O1—O1vii2.8974 (1)
Mn1—O1viii2.0488 (1)O1—Ba1xx2.8974 (1)
Mn1—O12.0488 (1)O1—O1xii2.8974 (1)
Mn1—O1xiv2.0488 (1)O1—O1xiii2.8974 (1)
Mn1—O1vii2.0488 (1)O1—O1ii2.8974 (1)
Nb1—Mn10.00000O1—O1iv2.8974 (1)
Nb1—O1xii2.0488 (1)O1—Ba12.8974 (1)
O1ii—Ba1—O1i120.000Ba1xvi—O1—Mn1xv90.000
O1iii—Ba1—O1ii60.000Ba1xvi—O1—Nb1xv90.000
O1iii—Ba1—O1i180.000Ba1xvi—O1—Nb190.000
O1iv—Ba1—O1iii120.000Ba1xvi—O1—Mn190.000
O1iv—Ba1—O1ii60.000Ba1xvii—O1—Ba1xvi180.000
O1iv—Ba1—O1i60.000Ba1xvii—O1—Mn1xv90.000
O1v—Ba1—O1iv180.000Ba1xvii—O1—Nb1xv90.000
O1v—Ba1—O1iii60.000Ba1xvii—O1—Nb190.000
O1v—Ba1—O1ii120.000Ba1xvii—O1—Mn190.000
O1v—Ba1—O1i120.000O1viii—O1—Ba1xvii120.000
O1vi—Ba1—O1v60.000O1viii—O1—Ba1xvi60.000
O1vi—Ba1—O1iv120.000O1viii—O1—Mn1xv135.000
O1vi—Ba1—O1iii120.000O1viii—O1—Nb1xv135.000
O1vi—Ba1—O1ii180.0000 (1)O1viii—O1—Nb145.000
O1vi—Ba1—O1i60.000O1viii—O1—Mn145.000
O1vii—Ba1—O1vi60.000O1xviii—O1—O1viii180.000
O1vii—Ba1—O1v90.000O1xviii—O1—Ba1xvii60.000
O1vii—Ba1—O1iv90.000O1xviii—O1—Ba1xvi120.000
O1vii—Ba1—O1iii120.000O1xviii—O1—Mn1xv45.000
O1vii—Ba1—O1ii120.000O1xviii—O1—Nb1xv45.000
O1vii—Ba1—O1i60.000O1xviii—O1—Nb1135.000
O1viii—Ba1—O1vii60.000O1xviii—O1—Mn1135.000
O1viii—Ba1—O1vi90.000O1xix—O1—O1xviii60.000
O1viii—Ba1—O1v60.000O1xix—O1—O1viii120.000
O1viii—Ba1—O1iv120.000O1xix—O1—Ba1xvii120.000
O1viii—Ba1—O1iii60.000O1xix—O1—Ba1xvi60.000
O1viii—Ba1—O1ii90.000O1xix—O1—Mn1xv45.000
O1viii—Ba1—O1i120.000O1xix—O1—Nb1xv45.000
O1—Ba1—O1viii60.000O1xix—O1—Nb1135.000
O1—Ba1—O1vii60.000O1xix—O1—Mn1135.000
O1—Ba1—O1vi120.000O1vii—O1—O1xix180.0000 (1)
O1—Ba1—O1v120.000O1vii—O1—O1xviii120.000
O1—Ba1—O1iv60.000O1vii—O1—O1viii60.000
O1—Ba1—O1iii90.000O1vii—O1—Ba1xvii60.000
O1—Ba1—O1ii60.000O1vii—O1—Ba1xvi120.000
O1—Ba1—O1i90.000O1vii—O1—Mn1xv135.000
O1ix—Ba1—O1120.000O1vii—O1—Nb1xv135.000
O1ix—Ba1—O1viii120.000O1vii—O1—Nb145.000
O1ix—Ba1—O1vii180.0000 (1)O1vii—O1—Mn145.000
O1ix—Ba1—O1vi120.000Ba1xx—O1—O1vii120.000
O1ix—Ba1—O1v90.000Ba1xx—O1—O1xix60.000
O1ix—Ba1—O1iv90.000Ba1xx—O1—O1xviii60.000
O1ix—Ba1—O1iii60.000Ba1xx—O1—O1viii120.000
O1ix—Ba1—O1ii60.000Ba1xx—O1—Ba1xvii90.000
O1ix—Ba1—O1i120.000Ba1xx—O1—Ba1xvi90.000
O1x—Ba1—O1ix60.000Ba1xx—O1—Mn1xv90.000
O1x—Ba1—O1120.000Ba1xx—O1—Nb1xv90.000
O1x—Ba1—O1viii180.000Ba1xx—O1—Nb190.000
O1x—Ba1—O1vii120.000Ba1xx—O1—Mn190.000
O1x—Ba1—O1vi90.000O1xii—O1—Ba1xx60.000
O1x—Ba1—O1v120.000O1xii—O1—O1vii60.000
O1x—Ba1—O1iv60.000O1xii—O1—O1xix120.000
O1x—Ba1—O1iii120.000O1xii—O1—O1xviii90.000
O1x—Ba1—O1ii90.000O1xii—O1—O1viii90.000
O1x—Ba1—O1i60.000O1xii—O1—Ba1xvii60.000
O1xi—Ba1—O1x60.000O1xii—O1—Ba1xvi120.000
O1xi—Ba1—O1ix60.000O1xii—O1—Mn1xv135.000
O1xi—Ba1—O1180.000O1xii—O1—Nb1xv135.000
O1xi—Ba1—O1viii120.000O1xii—O1—Nb145.000
O1xi—Ba1—O1vii120.000O1xii—O1—Mn145.000
O1xi—Ba1—O1vi60.000O1xiii—O1—O1xii60.000
O1xi—Ba1—O1v60.000O1xiii—O1—Ba1xx60.000
O1xi—Ba1—O1iv120.000O1xiii—O1—O1vii90.000
O1xi—Ba1—O1iii90.000O1xiii—O1—O1xix90.000
O1xi—Ba1—O1ii120.000O1xiii—O1—O1xviii120.000
O1xi—Ba1—O1i90.000O1xiii—O1—O1viii60.000
O1xii—Mn1—Nb1O1xiii—O1—Ba1xvii120.000
O1xiii—Mn1—O1xii90.000O1xiii—O1—Ba1xvi60.000
O1xiii—Mn1—Nb1O1xiii—O1—Mn1xv135.000
O1viii—Mn1—O1xiii90.000O1xiii—O1—Nb1xv135.000
O1viii—Mn1—O1xii180.000O1xiii—O1—Nb145.000
O1viii—Mn1—Nb1O1xiii—O1—Mn145.000
O1—Mn1—O1viii90.000O1ii—O1—O1xiii120.000
O1—Mn1—O1xiii90.000O1ii—O1—O1xii180.000
O1—Mn1—O1xii90.000O1ii—O1—Ba1xx120.000
O1—Mn1—Nb1O1ii—O1—O1vii120.000
O1xiv—Mn1—O1180.000O1ii—O1—O1xix60.000
O1xiv—Mn1—O1viii90.000O1ii—O1—O1xviii90.000
O1xiv—Mn1—O1xiii90.000O1ii—O1—O1viii90.000
O1xiv—Mn1—O1xii90.000O1ii—O1—Ba1xvii120.000
O1xiv—Mn1—Nb1O1ii—O1—Ba1xvi60.000
O1vii—Mn1—O1xiv90.000O1ii—O1—Mn1xv45.000
O1vii—Mn1—O190.000O1ii—O1—Nb1xv45.000
O1vii—Mn1—O1viii90.000O1ii—O1—Nb1135.000
O1vii—Mn1—O1xiii180.000O1ii—O1—Mn1135.000
O1vii—Mn1—O1xii90.000O1iv—O1—O1ii60.000
O1vii—Mn1—Nb1O1iv—O1—O1xiii180.000
O1xii—Nb1—Mn1O1iv—O1—O1xii120.000
O1xiii—Nb1—O1xii90.000O1iv—O1—Ba1xx120.000
O1xiii—Nb1—Mn1O1iv—O1—O1vii90.000
O1viii—Nb1—O1xiii90.000O1iv—O1—O1xix90.000
O1viii—Nb1—O1xii180.000O1iv—O1—O1xviii60.000
O1viii—Nb1—Mn1O1iv—O1—O1viii120.000
O1—Nb1—O1viii90.000O1iv—O1—Ba1xvii60.000
O1—Nb1—O1xiii90.000O1iv—O1—Ba1xvi120.000
O1—Nb1—O1xii90.000O1iv—O1—Mn1xv45.000
O1—Nb1—Mn1O1iv—O1—Nb1xv45.000
O1xiv—Nb1—O1180.000O1iv—O1—Nb1135.000
O1xiv—Nb1—O1viii90.000O1iv—O1—Mn1135.000
O1xiv—Nb1—O1xiii90.000Ba1—O1—O1iv60.000
O1xiv—Nb1—O1xii90.000Ba1—O1—O1ii60.000
O1xiv—Nb1—Mn1Ba1—O1—O1xiii120.000
O1vii—Nb1—O1xiv90.000Ba1—O1—O1xii120.000
O1vii—Nb1—O190.000Ba1—O1—Ba1xx180.000
O1vii—Nb1—O1viii90.000Ba1—O1—O1vii60.000
O1vii—Nb1—O1xiii180.000Ba1—O1—O1xix120.000
O1vii—Nb1—O1xii90.000Ba1—O1—O1xviii120.000
O1vii—Nb1—Mn1Ba1—O1—O1viii60.000
Nb1—O1—Mn10.000Ba1—O1—Ba1xvii90.000
Nb1xv—O1—Nb1180.000Ba1—O1—Ba1xvi90.000
Nb1xv—O1—Mn1180.000Ba1—O1—Mn1xv90.000
Mn1xv—O1—Nb1xv0.000Ba1—O1—Nb1xv90.000
Mn1xv—O1—Nb1180.000Ba1—O1—Nb190.000
Mn1xv—O1—Mn1180.000Ba1—O1—Mn190.000
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.
(10H-barium_niobium_manganese_oxide) top
Crystal data top
Ba5Nb1.25Mn3.75O15V = 668.77 (13) Å3
Mr = 1440.77Z = 1
Hexagonal, P63/mmcDx = 7.155 (1) Mg m−3
a = 5.7331 (4) ÅT = 300 K
c = 23.494 (3) Å
Data collection top
SSRL beam line 2-1
diffractometer
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Ba10.6666670.3333330.250.150018
Ba20.6666670.3333330.43840.150018
Ba3000.34220.150018
Nb4000.50.157914
Mn10.3333330.6666670.30080.292140
Mn20.3333330.6666670.40460.2921400.875
Nb70.3333330.6666670.40460.2921400.125
O10.17640.80750.250.6000720.5
O20.17730.35450.44670.600072
O30.48170.96310.3510.497428
Geometric parameters (Å, º) top
Ba1—O1i2.8259 (2)Mn2—Nb70.00000
Ba1—O1ii2.8259 (2)Mn2—O21.8386 (1)
Ba1—O1iii2.8259 (2)Mn2—O2xiv1.8386 (1)
Ba1—O1iv2.8259 (2)Mn2—O2xxv1.8386 (1)
Ba1—O1v2.8259 (2)Mn2—O2xv1.8386 (1)
Ba1—O1vi2.8259 (2)Mn2—O2xxiv1.8386 (1)
Ba1—O1vii2.9181 (2)Mn2—O2xix1.8386 (1)
Ba1—O1viii2.9181 (2)Mn2—O31.9370 (1)
Ba1—O1ix2.9181 (2)Mn2—O3xxv1.9370 (1)
Ba1—O1x2.9181 (2)Mn2—O3xiv1.9370 (1)
Ba1—O1xi2.9181 (2)Mn2—O3xv1.9370 (1)
Ba1—O1xii2.9181 (2)Mn2—O3xxiv1.9370 (1)
Ba1—O3xiii3.0016 (2)Mn2—O3xix1.9370 (1)
Ba1—O3xi3.0016 (2)Mn2—Mn12.4387 (3)
Ba1—O3x3.0016 (2)Nb7—Mn20.00000
Ba1—O3xii3.0016 (2)Nb7—O21.8386 (1)
Ba1—O3ix3.0016 (2)Nb7—O2xiv1.8386 (1)
Ba1—O3viii3.0016 (2)Nb7—O2xxv1.8386 (1)
Ba1—O3xiv3.0016 (2)Nb7—O2xv1.8386 (1)
Ba1—O3xv3.0016 (2)Nb7—O2xxiv1.8386 (1)
Ba1—O3vii3.0016 (2)Nb7—O2xix1.8386 (1)
Ba1—O3xvi3.0016 (2)Nb7—O31.9370 (1)
Ba1—O3xvii3.0016 (2)Nb7—O3xxv1.9370 (1)
Ba1—O3xviii3.0016 (2)Nb7—O3xiv1.9370 (1)
Ba2—O3xvii2.7560 (2)Nb7—O3xv1.9370 (1)
Ba2—O3xv2.7560 (2)Nb7—O3xxiv1.9370 (1)
Ba2—O3xviii2.7560 (2)Nb7—O3xix1.9370 (1)
Ba2—O3xiv2.7560 (2)Nb7—Mn12.4387 (3)
Ba2—O3xi2.7560 (2)O1—O1xlvii0.0923 (1)
Ba2—O3xiii2.7560 (2)O1—Mn1viii1.9006 (1)
Ba2—O2xix2.8748 (2)O1—Mn11.9006 (1)
Ba2—O22.8748 (2)O1—O1ix2.5146 (2)
Ba2—O2xx2.8748 (2)O1—O1viii2.5620 (2)
Ba2—O2xxi2.8748 (2)O1—O1iii2.5620 (2)
Ba2—O2xxii2.8748 (2)O1—O1i2.6069 (2)
Ba2—O2xxiii2.8748 (2)O1—O3xxiv2.7729 (3)
Ba2—O2xxiv2.8754 (2)O1—O3iii2.7729 (3)
Ba2—O2xxv2.8754 (2)O1—O3xix2.7737 (3)
Ba2—O2xxvi2.8754 (2)O1—O3xlvii2.7737 (3)
Ba2—O2vi2.8754 (2)O1—O3i2.8150 (3)
Ba2—O2xxvii2.8754 (2)O1—O3xxv2.8150 (3)
Ba2—O2xxviii2.8754 (2)O1—O3xlviii2.8158 (3)
Ba2—O2xxix3.1128 (3)O1—O32.8158 (3)
Ba2—O2xxx3.1128 (3)O1—Ba1xlix2.8259 (2)
Ba2—O2xxxi3.1128 (3)O1—Ba3viii2.8371 (2)
Ba2—O2xxxii3.1128 (3)O1—Ba3l2.8371 (2)
Ba2—O2xxxiii3.1128 (3)O1—Ba1l2.9181 (2)
Ba2—O2xxxiv3.1128 (3)O1—O1li3.1263 (2)
Ba3—O1ix2.8371 (2)O1—O1lii3.1734 (2)
Ba3—O1iii2.8371 (2)O1—O1liii3.1734 (2)
Ba3—O1v2.8371 (2)O2—O2xxv0.0006 (1)
Ba3—O1xi2.8371 (2)O2—Mn21.8386 (1)
Ba3—O1xxxv2.8371 (2)O2—Nb71.8386 (1)
Ba3—O1xxxvi2.8371 (2)O2—Nb42.1601 (1)
Ba3—O3xx2.8790 (2)O2—O2xix2.6843 (2)
Ba3—O3xiii2.8790 (2)O2—O2xv2.6845 (2)
Ba3—O3xix2.8790 (2)O2—O2xxiv2.6845 (2)
Ba3—O3xxxvii2.8790 (2)O2—O2xiv2.6848 (2)
Ba3—O3xxxviii2.8790 (2)O2—O3xv2.7091 (2)
Ba3—O3xv2.8790 (2)O2—O3xix2.7094 (2)
Ba3—O3xxvi2.8807 (2)O2—O3xiv2.7100 (2)
Ba3—O3xi2.8807 (2)O2—O3xxiv2.7103 (2)
Ba3—O3xxiv2.8807 (2)O2—Ba22.8748 (2)
Ba3—O3xxxix2.8807 (2)O2—Ba2xlix2.8754 (2)
Ba3—O3xl2.8807 (2)O2—Ba33.0209 (3)
Ba3—O3xiv2.8807 (2)O2—O2xxii3.0483 (2)
Ba3—O2xli3.0209 (3)O2—O2xxvii3.0486 (2)
Ba3—O2xlii3.0209 (3)O2—O2xli3.0486 (2)
Ba3—O2xxvii3.0209 (3)O2—O2xlii3.0489 (2)
Ba3—O2xxii3.0209 (3)O2—O2xxix3.0608 (3)
Ba3—O2xxv3.0209 (3)O2—O2xliv3.0611 (3)
Ba3—O23.0209 (3)O2—O2xxx3.0611 (3)
Nb4—O2xliii2.1601 (1)O2—O2xliii3.0614 (3)
Nb4—O22.1601 (1)O2—Ba2xxxiii3.1128 (3)
Nb4—O2xliv2.1601 (1)O3—O3xxv0.0017 (1)
Nb4—O2xxv2.1601 (1)O3—Mn11.8861 (1)
Nb4—O2xlv2.1601 (1)O3—Nb71.9370 (1)
Nb4—O2xxii2.1601 (1)O3—Mn21.9370 (1)
Nb4—O2xxvii2.1601 (1)O3—O3xiv2.5484 (2)
Nb4—O2xlvi2.1601 (1)O3—O3xv2.5492 (2)
Nb4—O2xxix2.1601 (1)O3—O3xxiv2.5492 (2)
Nb4—O2xxx2.1601 (1)O3—O3xix2.5501 (2)
Nb4—O2xlii2.1601 (1)O3—O2xxiv2.7091 (2)
Nb4—O2xli2.1601 (1)O3—O2xix2.7094 (2)
Mn1—O3xxiv1.8861 (1)O3—O2xiv2.7100 (2)
Mn1—O3xix1.8861 (1)O3—O2xv2.7103 (2)
Mn1—O3xiv1.8861 (1)O3—Ba2l2.7560 (2)
Mn1—O3xv1.8861 (1)O3—O1viii2.7729 (3)
Mn1—O31.8861 (1)O3—O1xlvii2.7737 (3)
Mn1—O3xxv1.8861 (1)O3—O1i2.8150 (3)
Mn1—O1viii1.9006 (1)O3—O12.8158 (3)
Mn1—O1i1.9006 (1)O3—Ba3liv2.8790 (2)
Mn1—O1xlvii1.9006 (1)O3—Ba3l2.8807 (2)
Mn1—O11.9006 (1)O3—Ba1l3.0016 (2)
Mn1—O1iii1.9006 (1)O3—O3lv3.1830 (2)
Mn1—O1ix1.9006 (1)O3—O3lvi3.1839 (2)
Mn1—Mn1viii2.3870 (3)O3—O3lvii3.1839 (2)
Mn1—Nb72.4387 (3)O3—O3lviii3.1848 (2)
Mn1—Mn22.4387 (3)
O1ii—Ba1—O1i172.835Nb7—Mn1—O3xiv51.294 (4)
O1iii—Ba1—O1ii120.000Nb7—Mn1—O3xix51.294 (4)
O1iii—Ba1—O1i52.835Nb7—Mn1—O3xxiv51.294 (4)
O1iv—Ba1—O1iii172.835Mn2—Mn1—Nb70.000
O1iv—Ba1—O1ii67.165Mn2—Mn1—Mn1viii180.000
O1iv—Ba1—O1i120.000Mn2—Mn1—O1ix128.900 (4)
O1v—Ba1—O1iv120.000Mn2—Mn1—O1iii128.900 (4)
O1v—Ba1—O1iii67.165Mn2—Mn1—O1128.900 (4)
O1v—Ba1—O1ii52.835Mn2—Mn1—O1xlvii128.900 (4)
O1v—Ba1—O1i120.000Mn2—Mn1—O1i128.900 (4)
O1vi—Ba1—O1v172.835Mn2—Mn1—O1viii128.900 (4)
O1vi—Ba1—O1iv52.835Mn2—Mn1—O3xxv51.294 (4)
O1vi—Ba1—O1iii120.000Mn2—Mn1—O351.294 (4)
O1vi—Ba1—O1ii120.000Mn2—Mn1—O3xv51.294 (4)
O1vi—Ba1—O1i67.165Mn2—Mn1—O3xiv51.294 (4)
O1vii—Ba1—O1vi119.887Mn2—Mn1—O3xix51.294 (4)
O1vii—Ba1—O1v52.948Mn2—Mn1—O3xxiv51.294 (4)
O1vii—Ba1—O1iv67.052O2—Mn2—Nb7
O1vii—Ba1—O1iii120.113O2xiv—Mn2—O293.792 (5)
O1vii—Ba1—O1ii0.1133 (1)O2xiv—Mn2—Nb7
O1vii—Ba1—O1i172.948O2xxv—Mn2—O2xiv93.779 (5)
O1viii—Ba1—O1vii173.061O2xxv—Mn2—O20.0179 (1)
O1viii—Ba1—O1vi67.052O2xxv—Mn2—Nb7
O1viii—Ba1—O1v120.113O2xv—Mn2—O2xxv93.766 (5)
O1viii—Ba1—O1iv119.887O2xv—Mn2—O2xiv0.0179 (1)
O1viii—Ba1—O1iii52.948O2xv—Mn2—O293.779 (5)
O1viii—Ba1—O1ii172.948O2xv—Mn2—Nb7
O1viii—Ba1—O1i0.1133 (1)O2xxiv—Mn2—O2xv93.779 (5)
O1ix—Ba1—O1viii53.061O2xxiv—Mn2—O2xxv93.792 (5)
O1ix—Ba1—O1vii120.000O2xxiv—Mn2—O2xiv93.766 (5)
O1ix—Ba1—O1vi120.113O2xxiv—Mn2—O293.779 (5)
O1ix—Ba1—O1v67.052O2xxiv—Mn2—Nb7
O1ix—Ba1—O1iv172.948O2xix—Mn2—O2xxiv0.0179 (1)
O1ix—Ba1—O1iii0.1133 (1)O2xix—Mn2—O2xv93.792 (5)
O1ix—Ba1—O1ii119.887O2xix—Mn2—O2xxv93.779 (5)
O1ix—Ba1—O1i52.948O2xix—Mn2—O2xiv93.779 (5)
O1x—Ba1—O1ix173.061O2xix—Mn2—O293.766 (5)
O1x—Ba1—O1viii120.000O2xix—Mn2—Nb7
O1x—Ba1—O1vii66.939O3—Mn2—O2xix91.676 (6)
O1x—Ba1—O1vi52.948O3—Mn2—O2xxiv91.665 (6)
O1x—Ba1—O1v119.887O3—Mn2—O2xv91.713 (6)
O1x—Ba1—O1iv0.1133 (1)O3—Mn2—O2xxv171.9940 (3)
O1x—Ba1—O1iii172.948O3—Mn2—O2xiv91.702 (6)
O1x—Ba1—O1ii67.052O3—Mn2—O2171.9939 (3)
O1x—Ba1—O1i120.113O3—Mn2—Nb7
O1xi—Ba1—O1x120.000O3xxv—Mn2—O30.0509 (1)
O1xi—Ba1—O1ix66.939O3xxv—Mn2—O2xix91.713 (6)
O1xi—Ba1—O1viii120.000O3xxv—Mn2—O2xxiv91.702 (6)
O1xi—Ba1—O1vii53.061O3xxv—Mn2—O2xv91.676 (6)
O1xi—Ba1—O1vi172.948O3xxv—Mn2—O2xxv171.9939 (3)
O1xi—Ba1—O1v0.1133 (1)O3xxv—Mn2—O2xiv91.665 (6)
O1xi—Ba1—O1iv120.113O3xxv—Mn2—O2171.9940 (3)
O1xi—Ba1—O1iii67.052O3xxv—Mn2—Nb7
O1xi—Ba1—O1ii52.948O3xiv—Mn2—O3xxv82.300 (6)
O1xi—Ba1—O1i119.887O3xiv—Mn2—O382.267 (6)
O1xii—Ba1—O1xi173.061O3xiv—Mn2—O2xix91.665 (6)
O1xii—Ba1—O1x53.061O3xiv—Mn2—O2xxiv91.676 (6)
O1xii—Ba1—O1ix120.000O3xiv—Mn2—O2xv171.9940 (3)
O1xii—Ba1—O1viii66.939O3xiv—Mn2—O2xxv91.713 (6)
O1xii—Ba1—O1vii120.000O3xiv—Mn2—O2xiv171.9939 (3)
O1xii—Ba1—O1vi0.1133 (1)O3xiv—Mn2—O291.702 (6)
O1xii—Ba1—O1v172.948O3xiv—Mn2—Nb7
O1xii—Ba1—O1iv52.948O3xv—Mn2—O3xiv0.0509 (1)
O1xii—Ba1—O1iii119.887O3xv—Mn2—O3xxv82.334 (6)
O1xii—Ba1—O1ii120.113O3xv—Mn2—O382.300 (6)
O1xii—Ba1—O1i67.052O3xv—Mn2—O2xix91.702 (6)
O3xiii—Ba1—O1xii120.732 (3)O3xv—Mn2—O2xxiv91.713 (6)
O3xiii—Ba1—O1xi56.767 (3)O3xv—Mn2—O2xv171.9939 (3)
O3xiii—Ba1—O1x92.1403 (2)O3xv—Mn2—O2xxv91.676 (6)
O3xiii—Ba1—O1ix92.1075 (2)O3xv—Mn2—O2xiv171.9940 (3)
O3xiii—Ba1—O1viii120.711 (3)O3xv—Mn2—O291.665 (6)
O3xiii—Ba1—O1vii56.784 (3)O3xv—Mn2—Nb7
O3xiii—Ba1—O1vi120.687 (3)O3xxiv—Mn2—O3xv82.300 (6)
O3xiii—Ba1—O1v56.730 (3)O3xxiv—Mn2—O3xiv82.334 (6)
O3xiii—Ba1—O1iv92.2096 (2)O3xxiv—Mn2—O3xxv82.267 (6)
O3xiii—Ba1—O1iii92.1768 (2)O3xxiv—Mn2—O382.300 (6)
O3xiii—Ba1—O1ii56.747 (3)O3xxiv—Mn2—O2xix171.9940 (3)
O3xiii—Ba1—O1i120.666 (3)O3xxiv—Mn2—O2xxiv171.9939 (3)
O3xi—Ba1—O3xiii0.0328 (1)O3xxiv—Mn2—O2xv91.665 (6)
O3xi—Ba1—O1xii120.711 (3)O3xxiv—Mn2—O2xxv91.702 (6)
O3xi—Ba1—O1xi56.784 (3)O3xxiv—Mn2—O2xiv91.676 (6)
O3xi—Ba1—O1x92.1075 (2)O3xxiv—Mn2—O291.713 (6)
O3xi—Ba1—O1ix92.1403 (2)O3xxiv—Mn2—Nb7
O3xi—Ba1—O1viii120.732 (3)O3xix—Mn2—O3xxiv0.0509 (1)
O3xi—Ba1—O1vii56.767 (3)O3xix—Mn2—O3xv82.267 (6)
O3xi—Ba1—O1vi120.666 (3)O3xix—Mn2—O3xiv82.300 (6)
O3xi—Ba1—O1v56.747 (3)O3xix—Mn2—O3xxv82.300 (6)
O3xi—Ba1—O1iv92.1768 (2)O3xix—Mn2—O382.334 (6)
O3xi—Ba1—O1iii92.2096 (2)O3xix—Mn2—O2xix171.9939 (3)
O3xi—Ba1—O1ii56.730 (3)O3xix—Mn2—O2xxiv171.9940 (3)
O3xi—Ba1—O1i120.687 (3)O3xix—Mn2—O2xv91.702 (6)
O3x—Ba1—O3xi144.339 (3)O3xix—Mn2—O2xxv91.665 (6)
O3x—Ba1—O3xiii144.369 (3)O3xix—Mn2—O2xiv91.713 (6)
O3x—Ba1—O1xii56.767 (3)O3xix—Mn2—O291.676 (6)
O3x—Ba1—O1xi120.732 (3)O3xix—Mn2—Nb7
O3x—Ba1—O1x56.784 (3)Mn1—Mn2—O3xix49.450 (4)
O3x—Ba1—O1ix120.711 (3)Mn1—Mn2—O3xxiv49.450 (4)
O3x—Ba1—O1viii92.1075 (2)Mn1—Mn2—O3xv49.450 (4)
O3x—Ba1—O1vii92.1403 (2)Mn1—Mn2—O3xiv49.450 (4)
O3x—Ba1—O1vi56.730 (3)Mn1—Mn2—O3xxv49.450 (4)
O3x—Ba1—O1v120.687 (3)Mn1—Mn2—O349.450 (4)
O3x—Ba1—O1iv56.747 (3)Mn1—Mn2—O2xix122.545 (4)
O3x—Ba1—O1iii120.666 (3)Mn1—Mn2—O2xxiv122.545 (4)
O3x—Ba1—O1ii92.2096 (2)Mn1—Mn2—O2xv122.545 (4)
O3x—Ba1—O1i92.1768 (2)Mn1—Mn2—O2xxv122.545 (4)
O3xii—Ba1—O3x0.0328 (1)Mn1—Mn2—O2xiv122.545 (4)
O3xii—Ba1—O3xi144.309 (3)Mn1—Mn2—O2122.545 (4)
O3xii—Ba1—O3xiii144.339 (3)Mn1—Mn2—Nb7
O3xii—Ba1—O1xii56.784 (3)O2—Nb7—Mn2
O3xii—Ba1—O1xi120.711 (3)O2xiv—Nb7—O293.792 (5)
O3xii—Ba1—O1x56.767 (3)O2xiv—Nb7—Mn2
O3xii—Ba1—O1ix120.732 (3)O2xxv—Nb7—O2xiv93.779 (5)
O3xii—Ba1—O1viii92.1403 (2)O2xxv—Nb7—O20.0179 (1)
O3xii—Ba1—O1vii92.1075 (2)O2xxv—Nb7—Mn2
O3xii—Ba1—O1vi56.747 (3)O2xv—Nb7—O2xxv93.766 (5)
O3xii—Ba1—O1v120.666 (3)O2xv—Nb7—O2xiv0.0179 (1)
O3xii—Ba1—O1iv56.730 (3)O2xv—Nb7—O293.779 (5)
O3xii—Ba1—O1iii120.687 (3)O2xv—Nb7—Mn2
O3xii—Ba1—O1ii92.1768 (2)O2xxiv—Nb7—O2xv93.779 (5)
O3xii—Ba1—O1i92.2096 (2)O2xxiv—Nb7—O2xxv93.792 (5)
O3ix—Ba1—O3xii64.060 (6)O2xxiv—Nb7—O2xiv93.766 (5)
O3ix—Ba1—O3x64.041 (6)O2xxiv—Nb7—O293.779 (5)
O3ix—Ba1—O3xi144.369 (3)O2xxiv—Nb7—Mn2
O3ix—Ba1—O3xiii144.339 (3)O2xix—Nb7—O2xxiv0.0179 (1)
O3ix—Ba1—O1xii92.1075 (2)O2xix—Nb7—O2xv93.792 (5)
O3ix—Ba1—O1xi92.1403 (2)O2xix—Nb7—O2xxv93.779 (5)
O3ix—Ba1—O1x120.711 (3)O2xix—Nb7—O2xiv93.779 (5)
O3ix—Ba1—O1ix56.784 (3)O2xix—Nb7—O293.766 (5)
O3ix—Ba1—O1viii56.767 (3)O2xix—Nb7—Mn2
O3ix—Ba1—O1vii120.732 (3)O3—Nb7—O2xix91.676 (6)
O3ix—Ba1—O1vi92.1768 (2)O3—Nb7—O2xxiv91.665 (6)
O3ix—Ba1—O1v92.2096 (2)O3—Nb7—O2xv91.713 (6)
O3ix—Ba1—O1iv120.666 (3)O3—Nb7—O2xxv171.9940 (3)
O3ix—Ba1—O1iii56.747 (3)O3—Nb7—O2xiv91.702 (6)
O3ix—Ba1—O1ii120.687 (3)O3—Nb7—O2171.9939 (3)
O3ix—Ba1—O1i56.730 (3)O3—Nb7—Mn2
O3viii—Ba1—O3ix0.0328 (1)O3xxv—Nb7—O30.0509 (1)
O3viii—Ba1—O3xii64.079 (6)O3xxv—Nb7—O2xix91.713 (6)
O3viii—Ba1—O3x64.060 (6)O3xxv—Nb7—O2xxiv91.702 (6)
O3viii—Ba1—O3xi144.339 (3)O3xxv—Nb7—O2xv91.676 (6)
O3viii—Ba1—O3xiii144.309 (3)O3xxv—Nb7—O2xxv171.9939 (3)
O3viii—Ba1—O1xii92.1403 (2)O3xxv—Nb7—O2xiv91.665 (6)
O3viii—Ba1—O1xi92.1075 (2)O3xxv—Nb7—O2171.9940 (3)
O3viii—Ba1—O1x120.732 (3)O3xxv—Nb7—Mn2
O3viii—Ba1—O1ix56.767 (3)O3xiv—Nb7—O3xxv82.300 (6)
O3viii—Ba1—O1viii56.784 (3)O3xiv—Nb7—O382.267 (6)
O3viii—Ba1—O1vii120.711 (3)O3xiv—Nb7—O2xix91.665 (6)
O3viii—Ba1—O1vi92.2096 (2)O3xiv—Nb7—O2xxiv91.676 (6)
O3viii—Ba1—O1v92.1768 (2)O3xiv—Nb7—O2xv171.9940 (3)
O3viii—Ba1—O1iv120.687 (3)O3xiv—Nb7—O2xxv91.713 (6)
O3viii—Ba1—O1iii56.730 (3)O3xiv—Nb7—O2xiv171.9939 (3)
O3viii—Ba1—O1ii120.666 (3)O3xiv—Nb7—O291.702 (6)
O3viii—Ba1—O1i56.747 (3)O3xiv—Nb7—Mn2
O3xiv—Ba1—O3viii104.472 (8)O3xv—Nb7—O3xiv0.0509 (1)
O3xiv—Ba1—O3ix104.472 (8)O3xv—Nb7—O3xxv82.334 (6)
O3xiv—Ba1—O3xii144.339 (3)O3xv—Nb7—O382.300 (6)
O3xiv—Ba1—O3x144.309 (3)O3xv—Nb7—O2xix91.702 (6)
O3xiv—Ba1—O3xi64.079 (6)O3xv—Nb7—O2xxiv91.713 (6)
O3xiv—Ba1—O3xiii64.060 (6)O3xv—Nb7—O2xv171.9939 (3)
O3xiv—Ba1—O1xii92.1075 (2)O3xv—Nb7—O2xxv91.676 (6)
O3xiv—Ba1—O1xi92.1403 (2)O3xv—Nb7—O2xiv171.9940 (3)
O3xiv—Ba1—O1x120.711 (3)O3xv—Nb7—O291.665 (6)
O3xiv—Ba1—O1ix56.784 (3)O3xv—Nb7—Mn2
O3xiv—Ba1—O1viii56.767 (3)O3xxiv—Nb7—O3xv82.300 (6)
O3xiv—Ba1—O1vii120.732 (3)O3xxiv—Nb7—O3xiv82.334 (6)
O3xiv—Ba1—O1vi92.1768 (2)O3xxiv—Nb7—O3xxv82.267 (6)
O3xiv—Ba1—O1v92.2096 (2)O3xxiv—Nb7—O382.300 (6)
O3xiv—Ba1—O1iv120.666 (3)O3xxiv—Nb7—O2xix171.9940 (3)
O3xiv—Ba1—O1iii56.747 (3)O3xxiv—Nb7—O2xxiv171.9939 (3)
O3xiv—Ba1—O1ii120.687 (3)O3xxiv—Nb7—O2xv91.665 (6)
O3xiv—Ba1—O1i56.730 (3)O3xxiv—Nb7—O2xxv91.702 (6)
O3xv—Ba1—O3xiv0.0328 (1)O3xxiv—Nb7—O2xiv91.676 (6)
O3xv—Ba1—O3viii104.472 (8)O3xxiv—Nb7—O291.713 (6)
O3xv—Ba1—O3ix104.472 (8)O3xxiv—Nb7—Mn2
O3xv—Ba1—O3xii144.369 (3)O3xix—Nb7—O3xxiv0.0509 (1)
O3xv—Ba1—O3x144.339 (3)O3xix—Nb7—O3xv82.267 (6)
O3xv—Ba1—O3xi64.060 (6)O3xix—Nb7—O3xiv82.300 (6)
O3xv—Ba1—O3xiii64.041 (6)O3xix—Nb7—O3xxv82.300 (6)
O3xv—Ba1—O1xii92.1403 (2)O3xix—Nb7—O382.334 (6)
O3xv—Ba1—O1xi92.1075 (2)O3xix—Nb7—O2xix171.9939 (3)
O3xv—Ba1—O1x120.732 (3)O3xix—Nb7—O2xxiv171.9940 (3)
O3xv—Ba1—O1ix56.767 (3)O3xix—Nb7—O2xv91.702 (6)
O3xv—Ba1—O1viii56.784 (3)O3xix—Nb7—O2xxv91.665 (6)
O3xv—Ba1—O1vii120.711 (3)O3xix—Nb7—O2xiv91.713 (6)
O3xv—Ba1—O1vi92.2096 (2)O3xix—Nb7—O291.676 (6)
O3xv—Ba1—O1v92.1768 (2)O3xix—Nb7—Mn2
O3xv—Ba1—O1iv120.687 (3)Mn1—Nb7—O3xix49.450 (4)
O3xv—Ba1—O1iii56.730 (3)Mn1—Nb7—O3xxiv49.450 (4)
O3xv—Ba1—O1ii120.666 (3)Mn1—Nb7—O3xv49.450 (4)
O3xv—Ba1—O1i56.747 (3)Mn1—Nb7—O3xiv49.450 (4)
O3vii—Ba1—O3xv144.309 (3)Mn1—Nb7—O3xxv49.450 (4)
O3vii—Ba1—O3xiv144.339 (3)Mn1—Nb7—O349.450 (4)
O3vii—Ba1—O3viii64.041 (6)Mn1—Nb7—O2xix122.545 (4)
O3vii—Ba1—O3ix64.060 (6)Mn1—Nb7—O2xxiv122.545 (4)
O3vii—Ba1—O3xii64.060 (6)Mn1—Nb7—O2xv122.545 (4)
O3vii—Ba1—O3x64.079 (6)Mn1—Nb7—O2xxv122.545 (4)
O3vii—Ba1—O3xi104.472 (8)Mn1—Nb7—O2xiv122.545 (4)
O3vii—Ba1—O3xiii104.472 (8)Mn1—Nb7—O2122.545 (4)
O3vii—Ba1—O1xii120.732 (3)Mn1—Nb7—Mn2
O3vii—Ba1—O1xi56.767 (3)Mn1viii—O1—O1xlvii88.6086 (1)
O3vii—Ba1—O1x92.1403 (2)Mn1—O1—Mn1viii77.799 (8)
O3vii—Ba1—O1ix92.1075 (2)Mn1—O1—O1xlvii88.6086 (1)
O3vii—Ba1—O1viii120.711 (3)O1ix—O1—Mn148.585 (3)
O3vii—Ba1—O1vii56.784 (3)O1ix—O1—Mn1viii48.585 (3)
O3vii—Ba1—O1vi120.687 (3)O1ix—O1—O1xlvii120.000
O3vii—Ba1—O1v56.730 (3)O1viii—O1—O1ix61.788
O3vii—Ba1—O1iv92.2096 (2)O1viii—O1—Mn147.625 (3)
O3vii—Ba1—O1iii92.1768 (2)O1viii—O1—Mn1viii47.625 (3)
O3vii—Ba1—O1ii56.747 (3)O1viii—O1—O1xlvii58.212
O3vii—Ba1—O1i120.666 (3)O1iii—O1—O1viii60.000
O3xvi—Ba1—O3vii0.0328 (1)O1iii—O1—O1ix1.788
O3xvi—Ba1—O3xv144.339 (3)O1iii—O1—Mn147.625 (3)
O3xvi—Ba1—O3xiv144.369 (3)O1iii—O1—Mn1viii47.625 (3)
O3xvi—Ba1—O3viii64.060 (6)O1iii—O1—O1xlvii118.212
O3xvi—Ba1—O3ix64.079 (6)O1i—O1—O1iii58.212
O3xvi—Ba1—O3xii64.041 (6)O1i—O1—O1viii1.788
O3xvi—Ba1—O3x64.060 (6)O1i—O1—O1ix60.000
O3xvi—Ba1—O3xi104.472 (8)O1i—O1—Mn146.702 (3)
O3xvi—Ba1—O3xiii104.472 (8)O1i—O1—Mn1viii46.702 (3)
O3xvi—Ba1—O1xii120.711 (3)O1i—O1—O1xlvii60.000
O3xvi—Ba1—O1xi56.784 (3)O3xxiv—O1—O1i89.4136 (1)
O3xvi—Ba1—O1x92.1075 (2)O3xxiv—O1—O1iii63.571 (3)
O3xvi—Ba1—O1ix92.1403 (2)O3xxiv—O1—O1viii90.3387 (1)
O3xvi—Ba1—O1viii120.732 (3)O3xxiv—O1—O1ix63.057 (3)
O3xvi—Ba1—O1vii56.767 (3)O3xxiv—O1—Mn142.718 (3)
O3xvi—Ba1—O1vi120.666 (3)O3xxiv—O1—Mn1viii109.879 (6)
O3xvi—Ba1—O1v56.747 (3)O3xxiv—O1—O1xlvii116.287 (3)
O3xvi—Ba1—O1iv92.1768 (2)O3iii—O1—O3xxiv117.685 (7)
O3xvi—Ba1—O1iii92.2096 (2)O3iii—O1—O1i89.4136 (1)
O3xvi—Ba1—O1ii56.730 (3)O3iii—O1—O1iii63.571 (3)
O3xvi—Ba1—O1i120.687 (3)O3iii—O1—O1viii90.3387 (1)
O3xvii—Ba1—O3xvi144.339 (3)O3iii—O1—O1ix63.057 (3)
O3xvii—Ba1—O3vii144.369 (3)O3iii—O1—Mn1109.879 (6)
O3xvii—Ba1—O3xv64.060 (6)O3iii—O1—Mn1viii42.718 (3)
O3xvii—Ba1—O3xiv64.041 (6)O3iii—O1—O1xlvii116.287 (3)
O3xvii—Ba1—O3viii144.339 (3)O3xix—O1—O3iii117.658 (7)
O3xvii—Ba1—O3ix144.309 (3)O3xix—O1—O3xxiv0.0317 (1)
O3xvii—Ba1—O3xii104.472 (8)O3xix—O1—O1i89.3960 (1)
O3xvii—Ba1—O3x104.472 (8)O3xix—O1—O1iii63.539 (3)
O3xvii—Ba1—O3xi64.060 (6)O3xix—O1—O1viii90.3218 (1)
O3xvii—Ba1—O3xiii64.079 (6)O3xix—O1—O1ix63.025 (3)
O3xvii—Ba1—O1xii56.767 (3)O3xix—O1—Mn142.700 (3)
O3xvii—Ba1—O1xi120.732 (3)O3xix—O1—Mn1viii109.848 (6)
O3xvii—Ba1—O1x56.784 (3)O3xix—O1—O1xlvii116.299 (3)
O3xvii—Ba1—O1ix120.711 (3)O3xlvii—O1—O3xix117.632 (7)
O3xvii—Ba1—O1viii92.1075 (2)O3xlvii—O1—O3iii0.0317 (1)
O3xvii—Ba1—O1vii92.1403 (2)O3xlvii—O1—O3xxiv117.658 (7)
O3xvii—Ba1—O1vi56.730 (3)O3xlvii—O1—O1i89.3960 (1)
O3xvii—Ba1—O1v120.687 (3)O3xlvii—O1—O1iii63.539 (3)
O3xvii—Ba1—O1iv56.747 (3)O3xlvii—O1—O1viii90.3218 (1)
O3xvii—Ba1—O1iii120.666 (3)O3xlvii—O1—O1ix63.025 (3)
O3xvii—Ba1—O1ii92.2096 (2)O3xlvii—O1—Mn1109.848 (6)
O3xvii—Ba1—O1i92.1768 (2)O3xlvii—O1—Mn1viii42.700 (3)
O3xviii—Ba1—O3xvii0.0328 (1)O3xlvii—O1—O1xlvii116.299 (3)
O3xviii—Ba1—O3xvi144.309 (3)O3i—O1—O3xlvii54.271 (6)
O3xviii—Ba1—O3vii144.339 (3)O3i—O1—O3xix149.132 (3)
O3xviii—Ba1—O3xv64.079 (6)O3i—O1—O3iii54.259 (6)
O3xviii—Ba1—O3xiv64.060 (6)O3i—O1—O3xxiv149.158 (3)
O3xviii—Ba1—O3viii144.369 (3)O3i—O1—O1i62.437 (3)
O3xviii—Ba1—O3ix144.339 (3)O3i—O1—O1iii89.3998 (1)
O3xviii—Ba1—O3xii104.472 (8)O3i—O1—O1viii61.897 (3)
O3xviii—Ba1—O3x104.472 (8)O3i—O1—O1ix90.3617 (1)
O3xviii—Ba1—O3xi64.041 (6)O3i—O1—Mn1108.238 (6)
O3xviii—Ba1—O3xiii64.060 (6)O3i—O1—Mn1viii41.781 (3)
O3xviii—Ba1—O1xii56.784 (3)O3i—O1—O1xlvii62.028 (3)
O3xviii—Ba1—O1xi120.711 (3)O3xxv—O1—O3i114.906 (7)
O3xviii—Ba1—O1x56.767 (3)O3xxv—O1—O3xlvii149.132 (3)
O3xviii—Ba1—O1ix120.732 (3)O3xxv—O1—O3xix54.271 (6)
O3xviii—Ba1—O1viii92.1403 (2)O3xxv—O1—O3iii149.158 (3)
O3xviii—Ba1—O1vii92.1075 (2)O3xxv—O1—O3xxiv54.259 (6)
O3xviii—Ba1—O1vi56.747 (3)O3xxv—O1—O1i62.437 (3)
O3xviii—Ba1—O1v120.666 (3)O3xxv—O1—O1iii89.3998 (1)
O3xviii—Ba1—O1iv56.730 (3)O3xxv—O1—O1viii61.897 (3)
O3xviii—Ba1—O1iii120.687 (3)O3xxv—O1—O1ix90.3617 (1)
O3xviii—Ba1—O1ii92.1768 (2)O3xxv—O1—Mn141.781 (3)
O3xviii—Ba1—O1i92.2096 (2)O3xxv—O1—Mn1viii108.238 (6)
O3xv—Ba2—O3xvii70.568 (6)O3xxv—O1—O1xlvii62.028 (3)
O3xviii—Ba2—O3xv70.590 (6)O3xlviii—O1—O3xxv114.881 (7)
O3xviii—Ba2—O3xvii0.0358 (1)O3xlviii—O1—O3i0.0310 (1)
O3xiv—Ba2—O3xviii70.568 (6)O3xlviii—O1—O3xlvii54.282 (6)
O3xiv—Ba2—O3xv0.0358 (1)O3xlviii—O1—O3xix149.104 (3)
O3xiv—Ba2—O3xvii70.547 (6)O3xlviii—O1—O3iii54.270 (6)
O3xi—Ba2—O3xiv70.590 (6)O3xlviii—O1—O3xxiv149.130 (3)
O3xi—Ba2—O3xviii70.547 (6)O3xlviii—O1—O1i62.406 (3)
O3xi—Ba2—O3xv70.568 (6)O3xlviii—O1—O1iii89.3816 (1)
O3xi—Ba2—O3xvii70.568 (6)O3xlviii—O1—O1viii61.866 (3)
O3xiii—Ba2—O3xi0.0358 (1)O3xlviii—O1—O1ix90.3441 (1)
O3xiii—Ba2—O3xiv70.568 (6)O3xlviii—O1—Mn1108.208 (6)
O3xiii—Ba2—O3xviii70.568 (6)O3xlviii—O1—Mn1viii41.763 (3)
O3xiii—Ba2—O3xv70.547 (6)O3xlviii—O1—O1xlvii62.017 (3)
O3xiii—Ba2—O3xvii70.590 (6)O3—O1—O3xlviii114.855 (7)
O2xix—Ba2—O3xiii127.886 (3)O3—O1—O3xxv0.0310 (1)
O2xix—Ba2—O3xi127.910 (3)O3—O1—O3i114.881 (7)
O2xix—Ba2—O3xiv57.472 (4)O3—O1—O3xlvii149.104 (3)
O2xix—Ba2—O3xviii94.3146 (5)O3—O1—O3xix54.282 (6)
O2xix—Ba2—O3xv57.492 (4)O3—O1—O3iii149.130 (3)
O2xix—Ba2—O3xvii94.2788 (5)O3—O1—O3xxiv54.270 (6)
O2—Ba2—O2xix55.6606 (1)O3—O1—O1i62.406 (3)
O2—Ba2—O3xiii94.2788 (5)O3—O1—O1iii89.3816 (1)
O2—Ba2—O3xi94.3146 (5)O3—O1—O1viii61.866 (3)
O2—Ba2—O3xiv57.492 (4)O3—O1—O1ix90.3441 (1)
O2—Ba2—O3xviii127.910 (3)O3—O1—Mn141.763 (3)
O2—Ba2—O3xv57.472 (4)O3—O1—Mn1viii108.208 (6)
O2—Ba2—O3xvii127.886 (3)O3—O1—O1xlvii62.017 (3)
O2xx—Ba2—O2119.5444 (1)Ba1xlix—O1—O3118.999 (3)
O2xx—Ba2—O2xix171.1615 (10)Ba1xlix—O1—O3xlviii118.999 (3)
O2xx—Ba2—O3xiii57.492 (4)Ba1xlix—O1—O3xxv118.985 (3)
O2xx—Ba2—O3xi57.472 (4)Ba1xlix—O1—O3i118.985 (3)
O2xx—Ba2—O3xiv127.910 (3)Ba1xlix—O1—O3xlvii64.821 (3)
O2xx—Ba2—O3xviii94.2788 (5)Ba1xlix—O1—O3xix64.821 (3)
O2xx—Ba2—O3xv127.886 (3)Ba1xlix—O1—O3iii64.831 (3)
O2xx—Ba2—O3xvii94.3146 (5)Ba1xlix—O1—O3xxiv64.831 (3)
O2xxi—Ba2—O2xx64.0342 (1)Ba1xlix—O1—O1i123.583
O2xxi—Ba2—O2171.1615 (10)Ba1xlix—O1—O1iii65.371
O2xxi—Ba2—O2xix119.5444 (1)Ba1xlix—O1—O1viii125.371
O2xxi—Ba2—O3xiii94.3146 (5)Ba1xlix—O1—O1ix63.583
O2xxi—Ba2—O3xi94.2788 (5)Ba1xlix—O1—Mn194.1773 (2)
O2xxi—Ba2—O3xiv127.886 (3)Ba1xlix—O1—Mn1viii94.1773 (2)
O2xxi—Ba2—O3xviii57.472 (4)Ba1xlix—O1—O1xlvii176.417
O2xxi—Ba2—O3xv127.910 (3)Ba3viii—O1—Ba1xlix88.6187 (1)
O2xxi—Ba2—O3xvii57.492 (4)Ba3viii—O1—O3143.726 (3)
O2xxii—Ba2—O2xxi119.5444 (1)Ba3viii—O1—O3xlviii61.273 (6)
O2xxii—Ba2—O2xx55.6606 (1)Ba3viii—O1—O3xxv143.716 (3)
O2xxii—Ba2—O264.0342 (1)Ba3viii—O1—O3i61.242 (6)
O2xxii—Ba2—O2xix119.5444 (1)Ba3viii—O1—O3xlvii61.772 (6)
O2xxii—Ba2—O3xiii57.472 (4)Ba3viii—O1—O3xix146.449 (3)
O2xxii—Ba2—O3xi57.492 (4)Ba3viii—O1—O3iii61.740 (6)
O2xxii—Ba2—O3xiv94.3146 (5)Ba3viii—O1—O3xxiv146.437 (3)
O2xxii—Ba2—O3xviii127.886 (3)Ba3viii—O1—O1i123.433 (3)
O2xxii—Ba2—O3xv94.2788 (5)Ba3viii—O1—O1iii125.211 (3)
O2xxii—Ba2—O3xvii127.910 (3)Ba3viii—O1—O1viii122.696 (3)
O2xxiii—Ba2—O2xxii171.1615 (10)Ba3viii—O1—O1ix124.557 (3)
O2xxiii—Ba2—O2xxi55.6606 (1)Ba3viii—O1—Mn1168.8848 (1)
O2xxiii—Ba2—O2xx119.5444 (1)Ba3viii—O1—Mn1viii91.280 (8)
O2xxiii—Ba2—O2119.5444 (1)Ba3viii—O1—O1xlvii89.0679 (1)
O2xxiii—Ba2—O2xix64.0342 (1)Ba3l—O1—Ba3viii99.549 (8)
O2xxiii—Ba2—O3xiii127.910 (3)Ba3l—O1—Ba1xlix88.6187 (1)
O2xxiii—Ba2—O3xi127.886 (3)Ba3l—O1—O361.273 (6)
O2xxiii—Ba2—O3xiv94.2788 (5)Ba3l—O1—O3xlviii143.726 (3)
O2xxiii—Ba2—O3xviii57.492 (4)Ba3l—O1—O3xxv61.242 (6)
O2xxiii—Ba2—O3xv94.3146 (5)Ba3l—O1—O3i143.716 (3)
O2xxiii—Ba2—O3xvii57.472 (4)Ba3l—O1—O3xlvii146.449 (3)
O2xxiv—Ba2—O2xxiii64.0338 (1)Ba3l—O1—O3xix61.772 (6)
O2xxiv—Ba2—O2xxii119.5450 (1)Ba3l—O1—O3iii146.437 (3)
O2xxiv—Ba2—O2xxi119.5441 (1)Ba3l—O1—O3xxiv61.740 (6)
O2xxiv—Ba2—O2xx171.1624 (10)Ba3l—O1—O1i123.433 (3)
O2xxiv—Ba2—O255.6611 (1)Ba3l—O1—O1iii125.211 (3)
O2xxiv—Ba2—O2xix0.0009 (1)Ba3l—O1—O1viii122.696 (3)
O2xxiv—Ba2—O3xiii127.886 (3)Ba3l—O1—O1ix124.557 (3)
O2xxiv—Ba2—O3xi127.910 (3)Ba3l—O1—Mn191.280 (8)
O2xxiv—Ba2—O3xiv57.471 (4)Ba3l—O1—Mn1viii168.8848 (1)
O2xxiv—Ba2—O3xviii94.3137 (5)Ba3l—O1—O1xlvii89.0679 (1)
O2xxiv—Ba2—O3xv57.491 (4)Ba1l—O1—Ba3l86.8296 (3)
O2xxiv—Ba2—O3xvii94.2779 (5)Ba1l—O1—Ba3viii86.8296 (3)
O2xxv—Ba2—O2xxiv55.6615 (1)Ba1l—O1—Ba1xlix172.948
O2xxv—Ba2—O2xxiii119.5450 (1)Ba1l—O1—O363.104 (3)
O2xxv—Ba2—O2xxii64.0338 (1)Ba1l—O1—O3xlviii63.104 (3)
O2xxv—Ba2—O2xxi171.1624 (10)Ba1l—O1—O3xxv63.113 (3)
O2xxv—Ba2—O2xx119.5441 (1)Ba1l—O1—O3i63.113 (3)
O2xxv—Ba2—O20.0009 (1)Ba1l—O1—O3xlvii117.288 (3)
O2xxv—Ba2—O2xix55.6611 (1)Ba1l—O1—O3xix117.288 (3)
O2xxv—Ba2—O3xiii94.2779 (5)Ba1l—O1—O3iii117.274 (3)
O2xxv—Ba2—O3xi94.3137 (5)Ba1l—O1—O3xxiv117.274 (3)
O2xxv—Ba2—O3xiv57.491 (4)Ba1l—O1—O1i63.469
O2xxv—Ba2—O3xviii127.910 (3)Ba1l—O1—O1iii121.681
O2xxv—Ba2—O3xv57.471 (4)Ba1l—O1—O1viii61.681
O2xxv—Ba2—O3xvii127.886 (3)Ba1l—O1—O1ix123.469
O2xxvi—Ba2—O2xxv119.5446 (1)Ba1l—O1—Mn191.3085 (1)
O2xxvi—Ba2—O2xxiv171.1632 (10)Ba1l—O1—Mn1viii91.3085 (1)
O2xxvi—Ba2—O2xxiii119.5441 (1)Ba1l—O1—O1xlvii3.469
O2xxvi—Ba2—O2xxii55.6611 (1)O1li—O1—Ba1l116.531
O2xxvi—Ba2—O2xxi64.0338 (1)O1li—O1—Ba3l56.567 (3)
O2xxvi—Ba2—O2xx0.0009 (1)O1li—O1—Ba3viii56.567 (3)
O2xxvi—Ba2—O2119.5450 (1)O1li—O1—Ba1xlix56.417
O2xxvi—Ba2—O2xix171.1624 (10)O1li—O1—O3117.594 (3)
O2xxvi—Ba2—O3xiii57.491 (4)O1li—O1—O3xlviii117.594 (3)
O2xxvi—Ba2—O3xi57.471 (4)O1li—O1—O3xxv117.563 (3)
O2xxvi—Ba2—O3xiv127.910 (3)O1li—O1—O3i117.563 (3)
O2xxvi—Ba2—O3xviii94.2779 (5)O1li—O1—O3xlvii90.6040 (1)
O2xxvi—Ba2—O3xv127.886 (3)O1li—O1—O3xix90.6040 (1)
O2xxvi—Ba2—O3xvii94.3137 (5)O1li—O1—O3iii90.5864 (1)
O2vi—Ba2—O2xxvi64.0334 (1)O1li—O1—O3xxiv90.5864 (1)
O2vi—Ba2—O2xxv171.1632 (10)O1li—O1—O1i180.000
O2vi—Ba2—O2xxiv119.5446 (1)O1li—O1—O1iii121.788
O2vi—Ba2—O2xxiii55.6611 (1)O1li—O1—O1viii178.212
O2vi—Ba2—O2xxii119.5441 (1)O1li—O1—O1ix120.000
O2vi—Ba2—O2xxi0.0009 (1)O1li—O1—Mn1133.298 (3)
O2vi—Ba2—O2xx64.0338 (1)O1li—O1—Mn1viii133.298 (3)
O2vi—Ba2—O2171.1624 (10)O1li—O1—O1xlvii120.000
O2vi—Ba2—O2xix119.5450 (1)O1lii—O1—O1li1.443
O2vi—Ba2—O3xiii94.3137 (5)O1lii—O1—Ba1l115.087
O2vi—Ba2—O3xi94.2779 (5)O1lii—O1—Ba3l55.994 (3)
O2vi—Ba2—O3xiv127.886 (3)O1lii—O1—Ba3viii55.994 (3)
O2vi—Ba2—O3xviii57.471 (4)O1lii—O1—Ba1xlix57.861
O2vi—Ba2—O3xv127.910 (3)O1lii—O1—O3117.139 (3)
O2vi—Ba2—O3xvii57.491 (4)O1lii—O1—O3xlviii117.139 (3)
O2xxvii—Ba2—O2vi119.5446 (1)O1lii—O1—O3xxv117.108 (3)
O2xxvii—Ba2—O2xxvi55.6615 (1)O1lii—O1—O3i117.108 (3)
O2xxvii—Ba2—O2xxv64.0334 (1)O1lii—O1—O3xlvii91.3511 (1)
O2xxvii—Ba2—O2xxiv119.5446 (1)O1lii—O1—O3xix91.3511 (1)
O2xxvii—Ba2—O2xxiii171.1624 (10)O1lii—O1—O3iii91.3329 (1)
O2xxvii—Ba2—O2xxii0.0009 (1)O1lii—O1—O3xxiv91.3329 (1)
O2xxvii—Ba2—O2xxi119.5450 (1)O1lii—O1—O1i178.557
O2xxvii—Ba2—O2xx55.6611 (1)O1lii—O1—O1iii123.231
O2xxvii—Ba2—O264.0338 (1)O1lii—O1—O1viii176.769
O2xxvii—Ba2—O2xix119.5441 (1)O1lii—O1—O1ix121.443
O2xxvii—Ba2—O3xiii57.471 (4)O1lii—O1—Mn1134.015 (3)
O2xxvii—Ba2—O3xi57.491 (4)O1lii—O1—Mn1viii134.015 (3)
O2xxvii—Ba2—O3xiv94.3137 (5)O1lii—O1—O1xlvii118.557
O2xxvii—Ba2—O3xviii127.886 (3)O1liii—O1—O1lii60.000
O2xxvii—Ba2—O3xv94.2779 (5)O1liii—O1—O1li61.443
O2xxvii—Ba2—O3xvii127.910 (3)O1liii—O1—Ba1l55.087
O2xxviii—Ba2—O2xxvii171.1632 (10)O1liii—O1—Ba3l55.994 (3)
O2xxviii—Ba2—O2vi55.6615 (1)O1liii—O1—Ba3viii55.994 (3)
O2xxviii—Ba2—O2xxvi119.5446 (1)O1liii—O1—Ba1xlix117.861
O2xxviii—Ba2—O2xxv119.5446 (1)O1liii—O1—O388.8790 (1)
O2xxviii—Ba2—O2xxiv64.0334 (1)O1liii—O1—O3xlviii88.8790 (1)
O2xxviii—Ba2—O2xxiii0.0009 (1)O1liii—O1—O3xxv88.8619 (1)
O2xxviii—Ba2—O2xxii171.1624 (10)O1liii—O1—O3i88.8619 (1)
O2xxviii—Ba2—O2xxi55.6611 (1)O1liii—O1—O3xlvii117.371 (3)
O2xxviii—Ba2—O2xx119.5450 (1)O1liii—O1—O3xix117.371 (3)
O2xxviii—Ba2—O2119.5441 (1)O1liii—O1—O3iii117.339 (3)
O2xxviii—Ba2—O2xix64.0338 (1)O1liii—O1—O3xxiv117.339 (3)
O2xxviii—Ba2—O3xiii127.910 (3)O1liii—O1—O1i118.557
O2xxviii—Ba2—O3xi127.886 (3)O1liii—O1—O1iii176.769
O2xxviii—Ba2—O3xiv94.2779 (5)O1liii—O1—O1viii116.769
O2xxviii—Ba2—O3xviii57.491 (4)O1liii—O1—O1ix178.557
O2xxviii—Ba2—O3xv94.3137 (5)O1liii—O1—Mn1130.615 (3)
O2xxviii—Ba2—O3xvii57.471 (4)O1liii—O1—Mn1viii130.615 (3)
O2xxix—Ba2—O2xxviii112.345 (4)O1liii—O1—O1xlvii58.557
O2xxix—Ba2—O2xxvii61.341 (2)Mn2—O2—O2xxv89.9911 (1)
O2xxix—Ba2—O2vi112.350 (4)Nb7—O2—Mn20.000
O2xxix—Ba2—O2xxvi85.5885 (5)Nb7—O2—O2xxv89.9911 (1)
O2xxix—Ba2—O2xxv61.335 (2)Nb4—O2—Nb7177.1144 (1)
O2xxix—Ba2—O2xxiv85.5779 (5)Nb4—O2—Mn2177.1144 (1)
O2xxix—Ba2—O2xxiii112.344 (4)Nb4—O2—O2xxv89.9924 (1)
O2xxix—Ba2—O2xxii61.340 (2)O2xix—O2—Nb4134.888 (3)
O2xxix—Ba2—O2xxi112.349 (4)O2xix—O2—Nb743.117 (3)
O2xxix—Ba2—O2xx85.5876 (5)O2xix—O2—Mn243.117 (3)
O2xxix—Ba2—O261.334 (2)O2xix—O2—O2xxv120.000
O2xxix—Ba2—O2xix85.5771 (5)O2xv—O2—O2xix60.011
O2xxix—Ba2—O3xiii118.685 (6)O2xv—O2—Nb4134.871 (3)
O2xxix—Ba2—O3xi118.703 (6)O2xv—O2—Nb743.111 (3)
O2xxix—Ba2—O3xiv118.696 (6)O2xv—O2—Mn243.111 (3)
O2xxix—Ba2—O3xviii168.0271 (5)O2xv—O2—O2xxv59.989
O2xxix—Ba2—O3xv118.678 (6)O2xxiv—O2—O2xv60.000
O2xxix—Ba2—O3xvii168.0271 (5)O2xxiv—O2—O2xix0.011
O2xxx—Ba2—O2xxix0.0106 (1)O2xxiv—O2—Nb4134.894 (3)
O2xxx—Ba2—O2xxviii112.350 (4)O2xxiv—O2—Nb743.111 (3)
O2xxx—Ba2—O2xxvii61.335 (2)O2xxiv—O2—Mn243.111 (3)
O2xxx—Ba2—O2vi112.345 (4)O2xxiv—O2—O2xxv119.989
O2xxx—Ba2—O2xxvi85.5779 (5)O2xiv—O2—O2xxiv59.989
O2xxx—Ba2—O2xxv61.341 (2)O2xiv—O2—O2xv0.0106 (1)
O2xxx—Ba2—O2xxiv85.5885 (5)O2xiv—O2—O2xix60.000
O2xxx—Ba2—O2xxiii112.349 (4)O2xiv—O2—Nb4134.877 (3)
O2xxx—Ba2—O2xxii61.334 (2)O2xiv—O2—Nb743.104 (3)
O2xxx—Ba2—O2xxi112.344 (4)O2xiv—O2—Mn243.104 (3)
O2xxx—Ba2—O2xx85.5771 (5)O2xiv—O2—O2xxv60.000
O2xxx—Ba2—O261.340 (2)O3xv—O2—O2xiv88.5752 (1)
O2xxx—Ba2—O2xix85.5876 (5)O3xv—O2—O2xxiv60.328 (3)
O2xxx—Ba2—O3xiii118.678 (6)O3xv—O2—O2xv88.5811 (1)
O2xxx—Ba2—O3xi118.696 (6)O3xv—O2—O2xix60.324 (3)
O2xxx—Ba2—O3xiv118.703 (6)O3xv—O2—Nb4136.534 (3)
O2xxx—Ba2—O3xviii168.0271 (5)O3xv—O2—Nb745.618 (2)
O2xxx—Ba2—O3xv118.685 (6)O3xv—O2—Mn245.618 (2)
O2xxx—Ba2—O3xvii168.0271 (5)O3xv—O2—O2xxv118.049 (3)
O2xxxi—Ba2—O2xxx51.089 (6)O3xix—O2—O3xv56.108 (6)
O2xxxi—Ba2—O2xxix51.095 (6)O3xix—O2—O2xiv60.321 (3)
O2xxxi—Ba2—O2xxviii85.5779 (5)O3xix—O2—O2xxiv88.5755 (1)
O2xxxi—Ba2—O2xxvii85.5885 (5)O3xix—O2—O2xv60.318 (3)
O2xxxi—Ba2—O2vi61.335 (2)O3xix—O2—O2xix88.5814 (1)
O2xxxi—Ba2—O2xxvi61.341 (2)O3xix—O2—Nb4136.518 (3)
O2xxxi—Ba2—O2xxv112.350 (4)O3xix—O2—Nb745.611 (2)
O2xxxi—Ba2—O2xxiv112.345 (4)O3xix—O2—Mn245.611 (2)
O2xxxi—Ba2—O2xxiii85.5771 (5)O3xix—O2—O2xxv61.941 (3)
O2xxxi—Ba2—O2xxii85.5876 (5)O3xiv—O2—O3xix56.119 (6)
O2xxxi—Ba2—O2xxi61.334 (2)O3xiv—O2—O3xv0.0316 (1)
O2xxxi—Ba2—O2xx61.340 (2)O3xiv—O2—O2xiv88.5574 (1)
O2xxxi—Ba2—O2112.349 (4)O3xiv—O2—O2xxiv60.296 (3)
O2xxxi—Ba2—O2xix112.344 (4)O3xiv—O2—O2xv88.5633 (1)
O2xxxi—Ba2—O3xiii118.703 (6)O3xiv—O2—O2xix60.293 (3)
O2xxxi—Ba2—O3xi118.685 (6)O3xiv—O2—Nb4136.552 (3)
O2xxxi—Ba2—O3xiv168.0271 (5)O3xiv—O2—Nb745.598 (2)
O2xxxi—Ba2—O3xviii118.678 (6)O3xiv—O2—Mn245.598 (2)
O2xxxi—Ba2—O3xv168.0271 (5)O3xiv—O2—O2xxv118.060 (3)
O2xxxi—Ba2—O3xvii118.696 (6)O3xxiv—O2—O3xiv56.130 (6)
O2xxxii—Ba2—O2xxxi0.0106 (1)O3xxiv—O2—O3xix0.0316 (1)
O2xxxii—Ba2—O2xxx51.083 (6)O3xxiv—O2—O3xv56.119 (6)
O2xxxii—Ba2—O2xxix51.089 (6)O3xxiv—O2—O2xiv60.289 (3)
O2xxxii—Ba2—O2xxviii85.5885 (5)O3xxiv—O2—O2xxiv88.5577 (1)
O2xxxii—Ba2—O2xxvii85.5779 (5)O3xxiv—O2—O2xv60.286 (3)
O2xxxii—Ba2—O2vi61.341 (2)O3xxiv—O2—O2xix88.5636 (1)
O2xxxii—Ba2—O2xxvi61.335 (2)O3xxiv—O2—Nb4136.536 (3)
O2xxxii—Ba2—O2xxv112.345 (4)O3xxiv—O2—Nb745.592 (2)
O2xxxii—Ba2—O2xxiv112.350 (4)O3xxiv—O2—Mn245.592 (2)
O2xxxii—Ba2—O2xxiii85.5876 (5)O3xxiv—O2—O2xxv61.930 (3)
O2xxxii—Ba2—O2xxii85.5771 (5)Ba2—O2—O3xxiv115.080 (4)
O2xxxii—Ba2—O2xxi61.340 (2)Ba2—O2—O3xiv59.051 (2)
O2xxxii—Ba2—O2xx61.334 (2)Ba2—O2—O3xix115.067 (4)
O2xxxii—Ba2—O2112.344 (4)Ba2—O2—O3xv59.060 (2)
O2xxxii—Ba2—O2xix112.349 (4)Ba2—O2—O2xiv122.0171 (1)
O2xxxii—Ba2—O3xiii118.696 (6)Ba2—O2—O2xxiv62.1803 (1)
O2xxxii—Ba2—O3xi118.678 (6)Ba2—O2—O2xv122.0277 (1)
O2xxxii—Ba2—O3xiv168.0271 (5)Ba2—O2—O2xix62.1697 (1)
O2xxxii—Ba2—O3xviii118.685 (6)Ba2—O2—Nb490.5539 (6)
O2xxxii—Ba2—O3xv168.0271 (5)Ba2—O2—Nb789.6838 (6)
O2xxxii—Ba2—O3xvii118.703 (6)Ba2—O2—Mn289.6838 (6)
O2xxxiii—Ba2—O2xxxii51.095 (6)Ba2—O2—O2xxv175.5807 (5)
O2xxxiii—Ba2—O2xxxi51.089 (6)Ba2xlix—O2—Ba2171.1624 (10)
O2xxxiii—Ba2—O2xxx51.089 (6)Ba2xlix—O2—O3xxiv59.041 (2)
O2xxxiii—Ba2—O2xxix51.083 (6)Ba2xlix—O2—O3xiv115.070 (4)
O2xxxiii—Ba2—O2xxviii61.341 (2)Ba2xlix—O2—O3xix59.050 (2)
O2xxxiii—Ba2—O2xxvii112.345 (4)Ba2xlix—O2—O3xv115.057 (4)
O2xxxiii—Ba2—O2vi85.5885 (5)Ba2xlix—O2—O2xiv62.1692 (1)
O2xxxiii—Ba2—O2xxvi112.350 (4)Ba2xlix—O2—O2xxiv122.0061 (1)
O2xxxiii—Ba2—O2xxv85.5779 (5)Ba2xlix—O2—O2xv62.1587 (1)
O2xxxiii—Ba2—O2xxiv61.335 (2)Ba2xlix—O2—O2xix122.0167 (1)
O2xxxiii—Ba2—O2xxiii61.340 (2)Ba2xlix—O2—Nb490.5386 (6)
O2xxxiii—Ba2—O2xxii112.344 (4)Ba2xlix—O2—Nb789.6661 (6)
O2xxxiii—Ba2—O2xxi85.5876 (5)Ba2xlix—O2—Mn289.6661 (6)
O2xxxiii—Ba2—O2xx112.349 (4)Ba2xlix—O2—O2xxv4.4184 (5)
O2xxxiii—Ba2—O285.5771 (5)Ba3—O2—Ba2xlix85.6122 (5)
O2xxxiii—Ba2—O2xix61.334 (2)Ba3—O2—Ba285.6222 (5)
O2xxxiii—Ba2—O3xiii168.0271 (5)Ba3—O2—O3xxiv60.059 (6)
O2xxxiii—Ba2—O3xi168.0271 (5)Ba3—O2—O3xiv60.062 (6)
O2xxxiii—Ba2—O3xiv118.678 (6)Ba3—O2—O3xix60.027 (6)
O2xxxiii—Ba2—O3xviii118.703 (6)Ba3—O2—O3xv60.030 (6)
O2xxxiii—Ba2—O3xv118.696 (6)Ba3—O2—O2xiv120.301 (3)
O2xxxiii—Ba2—O3xvii118.685 (6)Ba3—O2—O2xxiv120.311 (3)
O2xxxiv—Ba2—O2xxxiii0.0106 (1)Ba3—O2—O2xv120.297 (3)
O2xxxiv—Ba2—O2xxxii51.089 (6)Ba3—O2—O2xix120.307 (3)
O2xxxiv—Ba2—O2xxxi51.083 (6)Ba3—O2—Nb489.793 (8)
O2xxxiv—Ba2—O2xxx51.095 (6)Ba3—O2—Nb793.093 (8)
O2xxxiv—Ba2—O2xxix51.089 (6)Ba3—O2—Mn293.093 (8)
O2xxxiv—Ba2—O2xxviii61.335 (2)Ba3—O2—O2xxv89.9946 (1)
O2xxxiv—Ba2—O2xxvii112.350 (4)O2xxii—O2—Ba359.699 (3)
O2xxxiv—Ba2—O2vi85.5779 (5)O2xxii—O2—Ba2xlix117.8308 (1)
O2xxxiv—Ba2—O2xxvi112.345 (4)O2xxii—O2—Ba257.9829 (1)
O2xxxiv—Ba2—O2xxv85.5885 (5)O2xxii—O2—O3xxiv119.711 (3)
O2xxxiv—Ba2—O2xxiv61.341 (2)O2xxii—O2—O3xiv91.4426 (1)
O2xxxiv—Ba2—O2xxiii61.334 (2)O2xxii—O2—O3xix119.679 (3)
O2xxxiv—Ba2—O2xxii112.349 (4)O2xxii—O2—O3xv91.4248 (1)
O2xxxiv—Ba2—O2xxi85.5771 (5)O2xxii—O2—O2xiv180.000
O2xxxiv—Ba2—O2xx112.344 (4)O2xxii—O2—O2xxiv120.011
O2xxxiv—Ba2—O285.5876 (5)O2xxii—O2—O2xv179.989
O2xxxiv—Ba2—O2xix61.340 (2)O2xxii—O2—O2xix120.000
O2xxxiv—Ba2—O3xiii168.0271 (5)O2xxii—O2—Nb445.123 (3)
O2xxxiv—Ba2—O3xi168.0271 (5)O2xxii—O2—Nb7136.896 (3)
O2xxxiv—Ba2—O3xiv118.685 (6)O2xxii—O2—Mn2136.896 (3)
O2xxxiv—Ba2—O3xviii118.696 (6)O2xxii—O2—O2xxv120.000
O2xxxiv—Ba2—O3xv118.703 (6)O2xxvii—O2—O2xxii0.0093 (1)
O2xxxiv—Ba2—O3xvii118.678 (6)O2xxvii—O2—Ba359.696 (3)
O1iii—Ba3—O1ix1.8642 (1)O2xxvii—O2—Ba2xlix117.8215 (1)
O1v—Ba3—O1iii66.866 (6)O2xxvii—O2—Ba257.9922 (1)
O1v—Ba3—O1ix68.011 (6)O2xxvii—O2—O3xxiv119.708 (3)
O1xi—Ba3—O1v1.8642 (1)O2xxvii—O2—O3xiv91.4478 (1)
O1xi—Ba3—O1iii68.011 (6)O2xxvii—O2—O3xix119.677 (3)
O1xi—Ba3—O1ix69.115 (7)O2xxvii—O2—O3xv91.4300 (1)
O1xxxv—Ba3—O1xi68.011 (6)O2xxvii—O2—O2xiv179.9907 (1)
O1xxxv—Ba3—O1v69.115 (7)O2xxvii—O2—O2xxiv120.020
O1xxxv—Ba3—O1iii68.011 (6)O2xxvii—O2—O2xv179.980
O1xxxv—Ba3—O1ix66.866 (6)O2xxvii—O2—O2xix120.009
O1xxxvi—Ba3—O1xxxv1.8642 (1)O2xxvii—O2—Nb445.117 (3)
O1xxxvi—Ba3—O1xi66.866 (6)O2xxvii—O2—Nb7136.902 (3)
O1xxxvi—Ba3—O1v68.011 (6)O2xxvii—O2—Mn2136.902 (3)
O1xxxvi—Ba3—O1iii69.115 (7)O2xxvii—O2—O2xxv119.991
O1xxxvi—Ba3—O1ix68.011 (6)O2xli—O2—O2xxvii60.000
O3xx—Ba3—O1xxxvi94.5725 (5)O2xli—O2—O2xxii60.009
O3xx—Ba3—O1xxxv96.4367 (4)O2xli—O2—Ba359.696 (3)
O3xx—Ba3—O1xi58.033 (4)O2xli—O2—Ba2xlix57.9740 (1)
O3xx—Ba3—O1v59.001 (4)O2xli—O2—Ba2117.8396 (1)
O3xx—Ba3—O1iii125.578 (2)O2xli—O2—O3xxiv91.4312 (1)
O3xx—Ba3—O1ix126.855 (2)O2xli—O2—O3xiv119.710 (3)
O3xiii—Ba3—O3xx52.5375 (1)O2xli—O2—O3xix91.4134 (1)
O3xiii—Ba3—O1xxxvi125.578 (2)O2xli—O2—O3xv119.678 (3)
O3xiii—Ba3—O1xxxv126.855 (2)O2xli—O2—O2xiv119.991
O3xiii—Ba3—O1xi59.001 (4)O2xli—O2—O2xxiv179.9801 (1)
O3xiii—Ba3—O1v58.033 (4)O2xli—O2—O2xv119.980
O3xiii—Ba3—O1iii94.5725 (5)O2xli—O2—O2xix179.9907 (1)
O3xiii—Ba3—O1ix96.4367 (4)O2xli—O2—Nb445.117 (3)
O3xix—Ba3—O3xiii119.4895 (1)O2xli—O2—Nb7136.877 (3)
O3xix—Ba3—O3xx168.9878 (9)O2xli—O2—Mn2136.877 (3)
O3xix—Ba3—O1xxxvi96.4367 (4)O2xli—O2—O2xxv59.991
O3xix—Ba3—O1xxxv94.5725 (5)O2xlii—O2—O2xli0.0093 (1)
O3xix—Ba3—O1xi126.855 (2)O2xlii—O2—O2xxvii59.991
O3xix—Ba3—O1v125.578 (2)O2xlii—O2—O2xxii60.000
O3xix—Ba3—O1iii59.001 (4)O2xlii—O2—Ba359.693 (3)
O3xix—Ba3—O1ix58.033 (4)O2xlii—O2—Ba2xlix57.9833 (1)
O3xxxvii—Ba3—O3xix67.1192 (1)O2xlii—O2—Ba2117.8303 (1)
O3xxxvii—Ba3—O3xiii168.9878 (9)O2xlii—O2—O3xxiv91.4364 (1)
O3xxxvii—Ba3—O3xx119.4895 (1)O2xlii—O2—O3xiv119.707 (3)
O3xxxvii—Ba3—O1xxxvi59.001 (4)O2xlii—O2—O3xix91.4186 (1)
O3xxxvii—Ba3—O1xxxv58.033 (4)O2xlii—O2—O3xv119.676 (3)
O3xxxvii—Ba3—O1xi125.578 (2)O2xlii—O2—O2xiv120.000
O3xxxvii—Ba3—O1v126.855 (2)O2xlii—O2—O2xxiv179.9894 (1)
O3xxxvii—Ba3—O1iii96.4367 (4)O2xlii—O2—O2xv119.989
O3xxxvii—Ba3—O1ix94.5725 (5)O2xlii—O2—O2xix180.000
O3xxxviii—Ba3—O3xxxvii52.5375 (1)O2xlii—O2—Nb445.112 (3)
O3xxxviii—Ba3—O3xix119.4895 (1)O2xlii—O2—Nb7136.883 (3)
O3xxxviii—Ba3—O3xiii119.4895 (1)O2xlii—O2—Mn2136.883 (3)
O3xxxviii—Ba3—O3xx67.1192 (1)O2xlii—O2—O2xxv60.000
O3xxxviii—Ba3—O1xxxvi58.033 (4)O2xxix—O2—O2xlii90.000
O3xxxviii—Ba3—O1xxxv59.001 (4)O2xxix—O2—O2xli90.0054 (1)
O3xxxviii—Ba3—O1xi94.5725 (5)O2xxix—O2—O2xxvii60.144 (3)
O3xxxviii—Ba3—O1v96.4367 (4)O2xxix—O2—O2xxii60.141 (3)
O3xxxviii—Ba3—O1iii126.855 (2)O2xxix—O2—Ba3119.839 (6)
O3xxxviii—Ba3—O1ix125.578 (2)O2xxix—O2—Ba2xlix122.777 (2)
O3xv—Ba3—O3xxxviii168.9878 (9)O2xxix—O2—Ba263.167 (4)
O3xv—Ba3—O3xxxvii119.4895 (1)O2xxix—O2—O3xxiv178.1451 (1)
O3xv—Ba3—O3xix52.5375 (1)O2xxix—O2—O3xiv122.079 (6)
O3xv—Ba3—O3xiii67.1192 (1)O2xxix—O2—O3xix178.1420 (1)
O3xv—Ba3—O3xx119.4895 (1)O2xxix—O2—O3xv122.090 (6)
O3xv—Ba3—O1xxxvi126.855 (2)O2xxix—O2—O2xiv119.859 (3)
O3xv—Ba3—O1xxxv125.578 (2)O2xxix—O2—O2xxiv90.0061 (1)
O3xv—Ba3—O1xi96.4367 (4)O2xxix—O2—O2xv119.862 (3)
O3xv—Ba3—O1v94.5725 (5)O2xxix—O2—O2xix90.000
O3xv—Ba3—O1iii58.033 (4)O2xxix—O2—Nb444.888 (3)
O3xv—Ba3—O1ix59.001 (4)O2xxix—O2—Nb7133.044 (3)
O3xxvi—Ba3—O3xv119.4920 (1)O2xxix—O2—Mn2133.044 (3)
O3xxvi—Ba3—O3xxxviii67.1171 (1)O2xxix—O2—O2xxv119.859 (3)
O3xxvi—Ba3—O3xxxvii119.4877 (1)O2xliv—O2—O2xxix59.727 (6)
O3xxvi—Ba3—O3xix168.9911 (9)O2xliv—O2—O2xlii60.138 (3)
O3xxvi—Ba3—O3xiii52.5397 (1)O2xliv—O2—O2xli60.135 (3)
O3xxvi—Ba3—O3xx0.0033 (1)O2xliv—O2—O2xxvii90.000
O3xxvi—Ba3—O1xxxvi94.5692 (5)O2xliv—O2—O2xxii90.0054 (1)
O3xxvi—Ba3—O1xxxv96.4334 (4)O2xliv—O2—Ba3119.830 (6)
O3xxvi—Ba3—O1xi58.031 (4)O2xliv—O2—Ba2xlix63.157 (4)
O3xxvi—Ba3—O1v58.999 (4)O2xliv—O2—Ba2122.787 (2)
O3xxvi—Ba3—O1iii125.577 (2)O2xliv—O2—O3xxiv122.059 (6)
O3xxvi—Ba3—O1ix126.854 (2)O2xliv—O2—O3xiv178.1258 (1)
O3xi—Ba3—O3xxvi52.5420 (1)O2xliv—O2—O3xix122.070 (6)
O3xi—Ba3—O3xv67.1171 (1)O2xliv—O2—O3xv178.1226 (1)
O3xi—Ba3—O3xxxviii119.4920 (1)O2xliv—O2—O2xiv89.9946 (1)
O3xi—Ba3—O3xxxvii168.9911 (9)O2xliv—O2—O2xxiv119.858 (3)
O3xi—Ba3—O3xix119.4877 (1)O2xliv—O2—O2xv89.9885 (1)
O3xi—Ba3—O3xiii0.0033 (1)O2xliv—O2—O2xix119.862 (3)
O3xi—Ba3—O3xx52.5397 (1)O2xliv—O2—Nb444.883 (3)
O3xi—Ba3—O1xxxvi125.577 (2)O2xliv—O2—Nb7133.027 (3)
O3xi—Ba3—O1xxxv126.854 (2)O2xliv—O2—Mn2133.027 (3)
O3xi—Ba3—O1xi58.999 (4)O2xliv—O2—O2xxv60.132 (3)
O3xi—Ba3—O1v58.031 (4)O2xxx—O2—O2xliv59.730 (6)
O3xi—Ba3—O1iii94.5692 (5)O2xxx—O2—O2xxix0.0093 (1)
O3xi—Ba3—O1ix96.4334 (4)O2xxx—O2—O2xlii89.9946 (1)
O3xxiv—Ba3—O3xi119.4901 (1)O2xxx—O2—O2xli90.000
O3xxiv—Ba3—O3xxvi168.9944 (9)O2xxx—O2—O2xxvii60.135 (3)
O3xxiv—Ba3—O3xv52.5397 (1)O2xxx—O2—O2xxii60.132 (3)
O3xxiv—Ba3—O3xxxviii119.4877 (1)O2xxx—O2—Ba3119.830 (6)
O3xxiv—Ba3—O3xxxvii67.1171 (1)O2xxx—O2—Ba2xlix122.779 (2)
O3xxiv—Ba3—O3xix0.0033 (1)O2xxx—O2—Ba263.163 (4)
O3xxiv—Ba3—O3xiii119.4920 (1)O2xxx—O2—O3xxiv178.1444 (1)
O3xxiv—Ba3—O3xx168.9911 (9)O2xxx—O2—O3xiv122.076 (6)
O3xxiv—Ba3—O1xxxvi96.4334 (4)O2xxx—O2—O3xix178.1412 (1)
O3xxiv—Ba3—O1xxxv94.5692 (5)O2xxx—O2—O3xv122.087 (6)
O3xxiv—Ba3—O1xi126.854 (2)O2xxx—O2—O2xiv119.868 (3)
O3xxiv—Ba3—O1v125.577 (2)O2xxx—O2—O2xxiv90.0115 (1)
O3xxiv—Ba3—O1iii58.999 (4)O2xxx—O2—O2xv119.872 (3)
O3xxiv—Ba3—O1ix58.031 (4)O2xxx—O2—O2xix90.0054 (1)
O3xxxix—Ba3—O3xxiv67.1151 (1)O2xxx—O2—Nb444.883 (3)
O3xxxix—Ba3—O3xi168.9944 (9)O2xxx—O2—Nb7133.050 (3)
O3xxxix—Ba3—O3xxvi119.4901 (1)O2xxx—O2—Mn2133.050 (3)
O3xxxix—Ba3—O3xv119.4877 (1)O2xxx—O2—O2xxv119.862 (3)
O3xxxix—Ba3—O3xxxviii52.5397 (1)O2xliii—O2—O2xxx59.733 (6)
O3xxxix—Ba3—O3xxxvii0.0033 (1)O2xliii—O2—O2xliv0.0093 (1)
O3xxxix—Ba3—O3xix67.1171 (1)O2xliii—O2—O2xxix59.730 (6)
O3xxxix—Ba3—O3xiii168.9911 (9)O2xliii—O2—O2xlii60.129 (3)
O3xxxix—Ba3—O3xx119.4920 (1)O2xliii—O2—O2xli60.126 (3)
O3xxxix—Ba3—O1xxxvi58.999 (4)O2xliii—O2—O2xxvii89.9946 (1)
O3xxxix—Ba3—O1xxxv58.031 (4)O2xliii—O2—O2xxii90.000
O3xxxix—Ba3—O1xi125.577 (2)O2xliii—O2—Ba3119.821 (6)
O3xxxix—Ba3—O1v126.854 (2)O2xliii—O2—Ba2xlix63.154 (4)
O3xxxix—Ba3—O1iii96.4334 (4)O2xliii—O2—Ba2122.789 (2)
O3xxxix—Ba3—O1ix94.5692 (5)O2xliii—O2—O3xxiv122.056 (6)
O3xl—Ba3—O3xxxix52.5420 (1)O2xliii—O2—O3xiv178.1251 (1)
O3xl—Ba3—O3xxiv119.4901 (1)O2xliii—O2—O3xix122.067 (6)
O3xl—Ba3—O3xi119.4901 (1)O2xliii—O2—O3xv178.1218 (1)
O3xl—Ba3—O3xxvi67.1151 (1)O2xliii—O2—O2xiv90.000
O3xl—Ba3—O3xv168.9911 (9)O2xliii—O2—O2xxiv119.868 (3)
O3xl—Ba3—O3xxxviii0.0033 (1)O2xliii—O2—O2xv89.9939 (1)
O3xl—Ba3—O3xxxvii52.5397 (1)O2xliii—O2—O2xix119.871 (3)
O3xl—Ba3—O3xix119.4920 (1)O2xliii—O2—Nb444.877 (3)
O3xl—Ba3—O3xiii119.4877 (1)O2xliii—O2—Nb7133.032 (3)
O3xl—Ba3—O3xx67.1171 (1)O2xliii—O2—Mn2133.032 (3)
O3xl—Ba3—O1xxxvi58.031 (4)O2xliii—O2—O2xxv60.129 (3)
O3xl—Ba3—O1xxxv58.999 (4)Ba2xxxiii—O2—O2xliii55.505 (6)
O3xl—Ba3—O1xi94.5692 (5)Ba2xxxiii—O2—O2xxx55.508 (6)
O3xl—Ba3—O1v96.4334 (4)Ba2xxxiii—O2—O2xliv55.496 (6)
O3xl—Ba3—O1iii126.854 (2)Ba2xxxiii—O2—O2xxix55.499 (6)
O3xl—Ba3—O1ix125.577 (2)Ba2xxxiii—O2—O2xlii115.542 (3)
O3xiv—Ba3—O3xl168.9944 (9)Ba2xxxiii—O2—O2xli115.539 (3)
O3xiv—Ba3—O3xxxix119.4901 (1)Ba2xxxiii—O2—O2xxvii115.550 (3)
O3xiv—Ba3—O3xxiv52.5420 (1)Ba2xxxiii—O2—O2xxii115.547 (3)
O3xiv—Ba3—O3xi67.1151 (1)Ba2xxxiii—O2—Ba3174.2255 (3)
O3xiv—Ba3—O3xxvi119.4901 (1)Ba2xxxiii—O2—Ba2xlix94.4115 (5)
O3xiv—Ba3—O3xv0.0033 (1)Ba2xxxiii—O2—Ba294.4229 (5)
O3xiv—Ba3—O3xxxviii168.9911 (9)Ba2xxxiii—O2—O3xxiv124.729 (6)
O3xiv—Ba3—O3xxxvii119.4920 (1)Ba2xxxiii—O2—O3xiv124.739 (6)
O3xiv—Ba3—O3xix52.5397 (1)Ba2xxxiii—O2—O3xix124.761 (6)
O3xiv—Ba3—O3xiii67.1171 (1)Ba2xxxiii—O2—O3xv124.771 (6)
O3xiv—Ba3—O3xx119.4877 (1)Ba2xxxiii—O2—O2xiv64.453 (3)
O3xiv—Ba3—O1xxxvi126.854 (2)Ba2xxxiii—O2—O2xxiv64.455 (3)
O3xiv—Ba3—O1xxxv125.577 (2)Ba2xxxiii—O2—O2xv64.455 (3)
O3xiv—Ba3—O1xi96.4334 (4)Ba2xxxiii—O2—O2xix64.458 (3)
O3xiv—Ba3—O1v94.5692 (5)Ba2xxxiii—O2—Nb484.432 (7)
O3xiv—Ba3—O1iii58.031 (4)Ba2xxxiii—O2—Nb792.682 (7)
O3xiv—Ba3—O1ix58.999 (4)Ba2xxxiii—O2—Mn292.682 (7)
O2xli—Ba3—O3xiv115.173 (4)Ba2xxxiii—O2—O2xxv89.9947 (1)
O2xli—Ba3—O3xl54.614 (3)Mn1—O3—O3xxv89.9739 (1)
O2xli—Ba3—O3xxxix54.608 (3)Nb7—O3—Mn179.257 (8)
O2xli—Ba3—O3xxiv88.7756 (8)Nb7—O3—O3xxv89.9746 (1)
O2xli—Ba3—O3xi115.180 (4)Mn2—O3—Nb70.000
O2xli—Ba3—O3xxvi88.7865 (8)Mn2—O3—Mn179.257 (8)
O2xli—Ba3—O3xv115.170 (4)Mn2—O3—O3xxv89.9746 (1)
O2xli—Ba3—O3xxxviii54.611 (3)O3xiv—O3—Mn248.867 (3)
O2xli—Ba3—O3xxxvii54.605 (3)O3xiv—O3—Nb748.867 (3)
O2xli—Ba3—O3xix88.7749 (8)O3xiv—O3—Mn147.500 (3)
O2xli—Ba3—O3xiii115.177 (4)O3xiv—O3—O3xxv120.000
O2xli—Ba3—O3xx88.7857 (8)O3xv—O3—O3xiv0.0335 (1)
O2xli—Ba3—O1xxxvi104.145 (8)O3xv—O3—Mn248.850 (3)
O2xli—Ba3—O1xxxv104.145 (8)O3xv—O3—Nb748.850 (3)
O2xli—Ba3—O1xi143.173 (3)O3xv—O3—Mn147.483 (3)
O2xli—Ba3—O1v144.772 (3)O3xv—O3—O3xxv119.967
O2xli—Ba3—O1iii144.761 (3)O3xxiv—O3—O3xv60.000
O2xli—Ba3—O1ix143.162 (3)O3xxiv—O3—O3xiv60.033
O2xlii—Ba3—O2xli0.0109 (1)O3xxiv—O3—Mn248.850 (3)
O2xlii—Ba3—O3xiv115.180 (4)O3xxiv—O3—Nb748.850 (3)
O2xlii—Ba3—O3xl54.608 (3)O3xxiv—O3—Mn147.483 (3)
O2xlii—Ba3—O3xxxix54.614 (3)O3xxiv—O3—O3xxv59.967
O2xlii—Ba3—O3xxiv88.7865 (8)O3xix—O3—O3xxiv0.0335 (1)
O2xlii—Ba3—O3xi115.173 (4)O3xix—O3—O3xv59.967
O2xlii—Ba3—O3xxvi88.7756 (8)O3xix—O3—O3xiv60.000
O2xlii—Ba3—O3xv115.177 (4)O3xix—O3—Mn248.833 (3)
O2xlii—Ba3—O3xxxviii54.605 (3)O3xix—O3—Nb748.833 (3)
O2xlii—Ba3—O3xxxvii54.611 (3)O3xix—O3—Mn147.465 (3)
O2xlii—Ba3—O3xix88.7857 (8)O3xix—O3—O3xxv60.000
O2xlii—Ba3—O3xiii115.170 (4)O2xxiv—O3—O3xix91.4248 (1)
O2xlii—Ba3—O3xx88.7749 (8)O2xxiv—O3—O3xxiv91.4435 (1)
O2xlii—Ba3—O1xxxvi104.145 (8)O2xxiv—O3—O3xv61.963 (3)
O2xlii—Ba3—O1xxxv104.145 (8)O2xxiv—O3—O3xiv61.951 (3)
O2xlii—Ba3—O1xi143.162 (3)O2xxiv—O3—Mn242.718 (3)
O2xlii—Ba3—O1v144.761 (3)O2xxiv—O3—Nb742.718 (3)
O2xlii—Ba3—O1iii144.772 (3)O2xxiv—O3—Mn1108.575 (6)
O2xlii—Ba3—O1ix143.173 (3)O2xxiv—O3—O3xxv119.676 (3)
O2xxvii—Ba3—O2xlii60.602 (6)O2xix—O3—O2xxiv0.0107 (1)
O2xxvii—Ba3—O2xli60.608 (6)O2xix—O3—O3xix91.4186 (1)
O2xxvii—Ba3—O3xiv88.7865 (8)O2xix—O3—O3xxiv91.4373 (1)
O2xxvii—Ba3—O3xl88.7756 (8)O2xix—O3—O3xv61.952 (3)
O2xxvii—Ba3—O3xxxix115.173 (4)O2xix—O3—O3xiv61.941 (3)
O2xxvii—Ba3—O3xxiv115.180 (4)O2xix—O3—Mn242.712 (3)
O2xxvii—Ba3—O3xi54.614 (3)O2xix—O3—Nb742.712 (3)
O2xxvii—Ba3—O3xxvi54.608 (3)O2xix—O3—Mn1108.565 (6)
O2xxvii—Ba3—O3xv88.7857 (8)O2xix—O3—O3xxv119.679 (3)
O2xxvii—Ba3—O3xxxviii88.7749 (8)O2xiv—O3—O2xix59.386 (6)
O2xxvii—Ba3—O3xxxvii115.170 (4)O2xiv—O3—O2xxiv59.383 (6)
O2xxvii—Ba3—O3xix115.177 (4)O2xiv—O3—O3xix61.940 (3)
O2xxvii—Ba3—O3xiii54.611 (3)O2xiv—O3—O3xxiv61.929 (3)
O2xxvii—Ba3—O3xx54.605 (3)O2xiv—O3—O3xv91.4239 (1)
O2xxvii—Ba3—O1xxxvi143.162 (3)O2xiv—O3—O3xiv91.4426 (1)
O2xxvii—Ba3—O1xxxv144.761 (3)O2xiv—O3—Mn242.700 (3)
O2xxvii—Ba3—O1xi104.145 (8)O2xiv—O3—Nb742.700 (3)
O2xxvii—Ba3—O1v104.145 (8)O2xiv—O3—Mn1108.542 (6)
O2xxvii—Ba3—O1iii143.173 (3)O2xiv—O3—O3xxv60.293 (3)
O2xxvii—Ba3—O1ix144.772 (3)O2xv—O3—O2xiv0.0107 (1)
O2xxii—Ba3—O2xxvii0.0109 (1)O2xv—O3—O2xix59.390 (6)
O2xxii—Ba3—O2xlii60.608 (6)O2xv—O3—O2xxiv59.386 (6)
O2xxii—Ba3—O2xli60.614 (6)O2xv—O3—O3xix61.930 (3)
O2xxii—Ba3—O3xiv88.7756 (8)O2xv—O3—O3xxiv61.918 (3)
O2xxii—Ba3—O3xl88.7865 (8)O2xv—O3—O3xv91.4177 (1)
O2xxii—Ba3—O3xxxix115.180 (4)O2xv—O3—O3xiv91.4364 (1)
O2xxii—Ba3—O3xxiv115.173 (4)O2xv—O3—Mn242.695 (3)
O2xxii—Ba3—O3xi54.608 (3)O2xv—O3—Nb742.695 (3)
O2xxii—Ba3—O3xxvi54.614 (3)O2xv—O3—Mn1108.531 (6)
O2xxii—Ba3—O3xv88.7749 (8)O2xv—O3—O3xxv60.289 (3)
O2xxii—Ba3—O3xxxviii88.7857 (8)Ba2l—O3—O2xv63.468 (6)
O2xxii—Ba3—O3xxxvii115.177 (4)Ba2l—O3—O2xiv63.458 (6)
O2xxii—Ba3—O3xix115.170 (4)Ba2l—O3—O2xix63.479 (6)
O2xxii—Ba3—O3xiii54.605 (3)Ba2l—O3—O2xxiv63.469 (6)
O2xxii—Ba3—O3xx54.611 (3)Ba2l—O3—O3xix125.273 (3)
O2xxii—Ba3—O1xxxvi143.173 (3)Ba2l—O3—O3xxiv125.260 (3)
O2xxii—Ba3—O1xxxv144.772 (3)Ba2l—O3—O3xv125.309 (3)
O2xxii—Ba3—O1xi104.145 (8)Ba2l—O3—O3xiv125.295 (3)
O2xxii—Ba3—O1v104.145 (8)Ba2l—O3—Mn291.285 (8)
O2xxii—Ba3—O1iii143.162 (3)Ba2l—O3—Nb791.285 (8)
O2xxii—Ba3—O1ix144.761 (3)Ba2l—O3—Mn1170.5417 (1)
O2xxv—Ba3—O2xxii60.608 (6)Ba2l—O3—O3xxv89.9821 (1)
O2xxv—Ba3—O2xxvii60.614 (6)O1viii—O3—Ba2l143.546 (3)
O2xxv—Ba3—O2xlii60.608 (6)O1viii—O3—O2xv150.486 (3)
O2xxv—Ba3—O2xli60.602 (6)O1viii—O3—O2xiv150.496 (3)
O2xxv—Ba3—O3xiv54.614 (3)O1viii—O3—O2xix114.930 (7)
O2xxv—Ba3—O3xl115.173 (4)O1viii—O3—O2xxiv114.939 (7)
O2xxv—Ba3—O3xxxix88.7756 (8)O1viii—O3—O3xix90.5864 (1)
O2xxv—Ba3—O3xxiv54.608 (3)O1viii—O3—O3xxiv90.6037 (1)
O2xxv—Ba3—O3xi88.7865 (8)O1viii—O3—O3xv63.723 (3)
O2xxv—Ba3—O3xxvi115.180 (4)O1viii—O3—O3xiv63.713 (3)
O2xxv—Ba3—O3xv54.611 (3)O1viii—O3—Mn2111.515 (6)
O2xxv—Ba3—O3xxxviii115.170 (4)O1viii—O3—Nb7111.515 (6)
O2xxv—Ba3—O3xxxvii88.7749 (8)O1viii—O3—Mn143.127 (3)
O2xxv—Ba3—O3xix54.605 (3)O1viii—O3—O3xxv116.943 (3)
O2xxv—Ba3—O3xiii88.7857 (8)O1xlvii—O3—O1viii53.918 (6)
O2xxv—Ba3—O3xx115.177 (4)O1xlvii—O3—Ba2l143.497 (3)
O2xxv—Ba3—O1xxxvi144.761 (3)O1xlvii—O3—O2xv114.877 (7)
O2xxv—Ba3—O1xxxv143.162 (3)O1xlvii—O3—O2xiv114.886 (7)
O2xxv—Ba3—O1xi144.772 (3)O1xlvii—O3—O2xix150.492 (3)
O2xxv—Ba3—O1v143.173 (3)O1xlvii—O3—O2xxiv150.502 (3)
O2xxv—Ba3—O1iii104.145 (8)O1xlvii—O3—O3xix63.701 (3)
O2xxv—Ba3—O1ix104.145 (8)O1xlvii—O3—O3xxiv63.691 (3)
O2—Ba3—O2xxv0.0109 (1)O1xlvii—O3—O3xv90.5867 (1)
O2—Ba3—O2xxii60.602 (6)O1xlvii—O3—O3xiv90.6040 (1)
O2—Ba3—O2xxvii60.608 (6)O1xlvii—O3—Mn2111.484 (6)
O2—Ba3—O2xlii60.614 (6)O1xlvii—O3—Nb7111.484 (6)
O2—Ba3—O2xli60.608 (6)O1xlvii—O3—Mn143.110 (3)
O2—Ba3—O3xiv54.608 (3)O1xlvii—O3—O3xxv63.025 (3)
O2—Ba3—O3xl115.180 (4)O1i—O3—O1xlvii54.564 (6)
O2—Ba3—O3xxxix88.7865 (8)O1i—O3—O1viii1.6847 (1)
O2—Ba3—O3xxiv54.614 (3)O1i—O3—Ba2l144.218 (3)
O2—Ba3—O3xi88.7756 (8)O1i—O3—O2xv149.098 (3)
O2—Ba3—O3xxvi115.173 (4)O1i—O3—O2xiv149.107 (3)
O2—Ba3—O3xv54.605 (3)O1i—O3—O2xix113.565 (7)
O2—Ba3—O3xxxviii115.177 (4)O1i—O3—O2xxiv113.574 (7)
O2—Ba3—O3xxxvii88.7857 (8)O1i—O3—O3xix89.6383 (1)
O2—Ba3—O3xix54.611 (3)O1i—O3—O3xxiv89.6563 (1)
O2—Ba3—O3xiii88.7749 (8)O1i—O3—O3xv62.038 (3)
O2—Ba3—O3xx115.170 (4)O1i—O3—O3xiv62.028 (3)
O2—Ba3—O1xxxvi144.772 (3)O1i—O3—Mn2109.858 (6)
O2—Ba3—O1xxxv143.173 (3)O1i—O3—Nb7109.858 (6)
O2—Ba3—O1xi144.761 (3)O1i—O3—Mn142.177 (3)
O2—Ba3—O1v143.162 (3)O1i—O3—O3xxv117.563 (3)
O2—Ba3—O1iii104.145 (8)O1—O3—O1i55.157 (6)
O2—Ba3—O1ix104.145 (8)O1—O3—O1xlvii1.6840 (1)
O2—Nb4—O2xliii90.245 (5)O1—O3—O1viii54.563 (6)
O2xliv—Nb4—O290.235 (5)O1—O3—Ba2l144.167 (3)
O2xliv—Nb4—O2xliii0.0152 (1)O1—O3—O2xv113.513 (7)
O2xxv—Nb4—O2xliv90.224 (5)O1—O3—O2xiv113.522 (7)
O2xxv—Nb4—O20.0152 (1)O1—O3—O2xix149.102 (3)
O2xxv—Nb4—O2xliii90.235 (5)O1—O3—O2xxiv149.111 (3)
O2xlv—Nb4—O2xxv179.9848 (1)O1—O3—O3xix62.017 (3)
O2xlv—Nb4—O2xliv89.765 (5)O1—O3—O3xxiv62.007 (3)
O2xlv—Nb4—O2180.0000 (1)O1—O3—O3xv89.6378 (1)
O2xlv—Nb4—O2xliii89.755 (5)O1—O3—O3xiv89.6559 (1)
O2xxii—Nb4—O2xlv90.245 (5)O1—O3—Mn2109.827 (6)
O2xxii—Nb4—O2xxv89.765 (5)O1—O3—Nb7109.827 (6)
O2xxii—Nb4—O2xliv179.9848 (1)O1—O3—Mn142.159 (3)
O2xxii—Nb4—O289.755 (5)O1—O3—O3xxv62.406 (3)
O2xxii—Nb4—O2xliii180.0000 (1)Ba3liv—O3—O1114.709 (4)
O2xxvii—Nb4—O2xxii0.0152 (1)Ba3liv—O3—O1i59.758 (2)
O2xxvii—Nb4—O2xlv90.235 (5)Ba3liv—O3—O1xlvii113.951 (4)
O2xxvii—Nb4—O2xxv89.776 (5)Ba3liv—O3—O1viii60.226 (2)
O2xxvii—Nb4—O2xliv180.000Ba3liv—O3—Ba2l90.6515 (8)
O2xxvii—Nb4—O289.765 (5)Ba3liv—O3—O2xv124.700 (3)
O2xxvii—Nb4—O2xliii179.9848 (1)Ba3liv—O3—O2xiv124.696 (3)
O2xlvi—Nb4—O2xxvii90.224 (5)Ba3liv—O3—O2xix65.361 (4)
O2xlvi—Nb4—O2xxii90.235 (5)Ba3liv—O3—O2xxiv65.365 (4)
O2xlvi—Nb4—O2xlv0.0152 (1)Ba3liv—O3—O3xix123.5596 (1)
O2xlvi—Nb4—O2xxv180.0000 (1)Ba3liv—O3—O3xxiv123.5930 (1)
O2xlvi—Nb4—O2xliv89.776 (5)Ba3liv—O3—O3xv63.7646 (1)
O2xlvi—Nb4—O2179.9848 (1)Ba3liv—O3—O3xiv63.7313 (1)
O2xlvi—Nb4—O2xliii89.765 (5)Ba3liv—O3—Mn295.4791 (4)
O2xxix—Nb4—O2xlvi89.765 (5)Ba3liv—O3—Nb795.4791 (4)
O2xxix—Nb4—O2xxvii90.245 (5)Ba3liv—O3—Mn190.2983 (7)
O2xxix—Nb4—O2xxii90.235 (5)Ba3liv—O3—O3xxv174.4939 (4)
O2xxix—Nb4—O2xlv89.776 (5)Ba3l—O3—Ba3liv168.9911 (9)
O2xxix—Nb4—O2xxv90.235 (5)Ba3l—O3—O159.728 (2)
O2xxix—Nb4—O2xliv89.755 (5)Ba3l—O3—O1i114.680 (4)
O2xxix—Nb4—O290.224 (5)Ba3l—O3—O1xlvii60.197 (2)
O2xxix—Nb4—O2xliii89.765 (5)Ba3l—O3—O1viii113.922 (4)
O2xxx—Nb4—O2xxix0.0152 (1)Ba3l—O3—Ba2l90.6155 (8)
O2xxx—Nb4—O2xlvi89.755 (5)Ba3l—O3—O2xv65.327 (4)
O2xxx—Nb4—O2xxvii90.235 (5)Ba3l—O3—O2xiv65.330 (4)
O2xxx—Nb4—O2xxii90.224 (5)Ba3l—O3—O2xix124.665 (3)
O2xxx—Nb4—O2xlv89.765 (5)Ba3l—O3—O2xxiv124.661 (3)
O2xxx—Nb4—O2xxv90.245 (5)Ba3l—O3—O3xix63.7290 (1)
O2xxx—Nb4—O2xliv89.765 (5)Ba3l—O3—O3xxiv63.6956 (1)
O2xxx—Nb4—O290.235 (5)Ba3l—O3—O3xv123.5242 (1)
O2xxx—Nb4—O2xliii89.776 (5)Ba3l—O3—O3xiv123.5575 (1)
O2xlii—Nb4—O2xxx179.9848 (1)Ba3l—O3—Mn295.4249 (4)
O2xlii—Nb4—O2xxix180.000Ba3l—O3—Nb795.4249 (4)
O2xlii—Nb4—O2xlvi90.235 (5)Ba3l—O3—Mn190.2462 (7)
O2xlii—Nb4—O2xxvii89.755 (5)Ba3l—O3—O3xxv5.5028 (4)
O2xlii—Nb4—O2xxii89.765 (5)Ba1l—O3—Ba3l84.4928 (4)
O2xlii—Nb4—O2xlv90.224 (5)Ba1l—O3—Ba3liv84.5223 (4)
O2xlii—Nb4—O2xxv89.765 (5)Ba1l—O3—O160.112 (6)
O2xlii—Nb4—O2xliv90.245 (5)Ba1l—O3—O1i60.120 (6)
O2xlii—Nb4—O289.776 (5)Ba1l—O3—O1xlvii58.432 (6)
O2xlii—Nb4—O2xliii90.235 (5)Ba1l—O3—O1viii58.439 (6)
O2xli—Nb4—O2xlii0.0152 (1)Ba1l—O3—Ba2l100.401 (8)
O2xli—Nb4—O2xxx180.0000 (1)Ba1l—O3—O2xv144.409 (3)
O2xli—Nb4—O2xxix179.9848 (1)Ba1l—O3—O2xiv144.406 (3)
O2xli—Nb4—O2xlvi90.245 (5)Ba1l—O3—O2xix144.462 (3)
O2xli—Nb4—O2xxvii89.765 (5)Ba1l—O3—O2xxiv144.459 (3)
O2xli—Nb4—O2xxii89.776 (5)Ba1l—O3—O3xix122.020 (3)
O2xli—Nb4—O2xlv90.235 (5)Ba1l—O3—O3xxiv122.008 (3)
O2xli—Nb4—O2xxv89.755 (5)Ba1l—O3—O3xv122.052 (3)
O2xli—Nb4—O2xliv90.235 (5)Ba1l—O3—O3xiv122.040 (3)
O2xli—Nb4—O289.765 (5)Ba1l—O3—Mn2168.3144 (1)
O2xli—Nb4—O2xliii90.224 (5)Ba1l—O3—Nb7168.3144 (1)
O3xix—Mn1—O3xxiv0.0523 (1)Ba1l—O3—Mn189.058 (8)
O3xiv—Mn1—O3xix85.035 (6)Ba1l—O3—O3xxv89.9836 (1)
O3xiv—Mn1—O3xxiv85.070 (6)O3lv—O3—Ba1l57.980 (3)
O3xv—Mn1—O3xiv0.0523 (1)O3lv—O3—Ba3l116.2710 (1)
O3xv—Mn1—O3xix84.999 (6)O3lv—O3—Ba3liv56.4404 (1)
O3xv—Mn1—O3xxiv85.035 (6)O3lv—O3—O1117.983 (3)
O3—Mn1—O3xv85.035 (6)O3lv—O3—O1i90.3617 (1)
O3—Mn1—O3xiv84.999 (6)O3lv—O3—O1xlvii116.299 (3)
O3—Mn1—O3xix85.070 (6)O3lv—O3—O1viii89.4136 (1)
O3—Mn1—O3xxiv85.035 (6)O3lv—O3—Ba2l54.727 (3)
O3xxv—Mn1—O30.0523 (1)O3lv—O3—O2xv118.070 (3)
O3xxv—Mn1—O3xv85.070 (6)O3lv—O3—O2xiv118.060 (3)
O3xxv—Mn1—O3xiv85.035 (6)O3lv—O3—O2xix88.5814 (1)
O3xxv—Mn1—O3xix85.035 (6)O3lv—O3—O2xxiv88.5752 (1)
O3xxv—Mn1—O3xxiv84.999 (6)O3lv—O3—O3xix180.000
O1viii—Mn1—O3xxv94.190 (6)O3lv—O3—O3xxiv179.9665 (1)
O1viii—Mn1—O394.155 (6)O3lv—O3—O3xv120.033
O1viii—Mn1—O3xv96.079 (6)O3lv—O3—O3xiv120.000
O1viii—Mn1—O3xiv96.043 (6)O3lv—O3—Mn2131.167 (3)
O1viii—Mn1—O3xix178.6191 (1)O3lv—O3—Nb7131.167 (3)
O1viii—Mn1—O3xxiv178.5674 (1)O3lv—O3—Mn1132.535 (3)
O1i—Mn1—O1viii2.7829 (2)O3lv—O3—O3xxv120.000
O1i—Mn1—O3xxv96.079 (6)O3lvi—O3—O3lv60.027
O1i—Mn1—O396.043 (6)O3lvi—O3—Ba1l57.970 (3)
O1i—Mn1—O3xv94.190 (6)O3lvi—O3—Ba3l56.4158 (1)
O1i—Mn1—O3xiv94.155 (6)O3lvi—O3—Ba3liv116.2955 (1)
O1i—Mn1—O3xix178.5674 (1)O3lvi—O3—O190.3297 (1)
O1i—Mn1—O3xxiv178.6191 (1)O3lvi—O3—O1i117.980 (3)
O1xlvii—Mn1—O1i84.750 (6)O3lvi—O3—O1xlvii89.3821 (1)
O1xlvii—Mn1—O1viii82.831 (6)O3lvi—O3—O1viii116.295 (3)
O1xlvii—Mn1—O3xxv94.155 (6)O3lvi—O3—Ba2l54.716 (3)
O1xlvii—Mn1—O394.190 (6)O3lvi—O3—O2xv88.5487 (1)
O1xlvii—Mn1—O3xv178.6191 (1)O3lvi—O3—O2xiv88.5425 (1)
O1xlvii—Mn1—O3xiv178.5674 (1)O3lvi—O3—O2xix118.069 (3)
O1xlvii—Mn1—O3xix96.079 (6)O3lvi—O3—O2xxiv118.058 (3)
O1xlvii—Mn1—O3xxiv96.043 (6)O3lvi—O3—O3xix119.973
O1—Mn1—O1xlvii2.7829 (2)O3lvi—O3—O3xxiv119.940
O1—Mn1—O1i86.596 (6)O3lvi—O3—O3xv179.940
O1—Mn1—O1viii84.750 (6)O3lvi—O3—O3xiv179.9732 (1)
O1—Mn1—O3xxv96.043 (6)O3lvi—O3—Mn2131.120 (3)
O1—Mn1—O396.079 (6)O3lvi—O3—Nb7131.120 (3)
O1—Mn1—O3xv178.5674 (1)O3lvi—O3—Mn1132.485 (3)
O1—Mn1—O3xiv178.6191 (1)O3lvi—O3—O3xxv59.973
O1—Mn1—O3xix94.190 (6)O3lvii—O3—O3lvi60.000
O1—Mn1—O3xxiv94.155 (6)O3lvii—O3—O3lv0.0268 (1)
O1iii—Mn1—O184.750 (6)O3lvii—O3—Ba1l57.970 (3)
O1iii—Mn1—O1xlvii86.596 (6)O3lvii—O3—Ba3l116.2443 (1)
O1iii—Mn1—O1i82.831 (6)O3lvii—O3—Ba3liv56.4671 (1)
O1iii—Mn1—O1viii84.750 (6)O3lvii—O3—O1117.975 (3)
O1iii—Mn1—O3xxv178.6191 (1)O3lvii—O3—O1i90.3762 (1)
O1iii—Mn1—O3178.5674 (1)O3lvii—O3—O1xlvii116.291 (3)
O1iii—Mn1—O3xv94.155 (6)O3lvii—O3—O1viii89.4275 (1)
O1iii—Mn1—O3xiv94.190 (6)O3lvii—O3—Ba2l54.716 (3)
O1iii—Mn1—O3xix96.043 (6)O3lvii—O3—O2xv118.061 (3)
O1iii—Mn1—O3xxiv96.079 (6)O3lvii—O3—O2xiv118.051 (3)
O1ix—Mn1—O1iii2.7829 (2)O3lvii—O3—O2xix88.5963 (1)
O1ix—Mn1—O182.831 (6)O3lvii—O3—O2xxiv88.5901 (1)
O1ix—Mn1—O1xlvii84.750 (6)O3lvii—O3—O3xix179.973
O1ix—Mn1—O1i84.750 (6)O3lvii—O3—O3xxiv179.940
O1ix—Mn1—O1viii86.596 (6)O3lvii—O3—O3xv120.060
O1ix—Mn1—O3xxv178.5674 (1)O3lvii—O3—O3xiv120.027
O1ix—Mn1—O3178.6191 (1)O3lvii—O3—Mn2131.181 (3)
O1ix—Mn1—O3xv96.043 (6)O3lvii—O3—Nb7131.181 (3)
O1ix—Mn1—O3xiv96.079 (6)O3lvii—O3—Mn1132.549 (3)
O1ix—Mn1—O3xix94.155 (6)O3lvii—O3—O3xxv119.973
O1ix—Mn1—O3xxiv94.190 (6)O3lviii—O3—O3lvii59.973
Mn1viii—Mn1—O1ix51.100 (4)O3lviii—O3—O3lvi0.0268 (1)
Mn1viii—Mn1—O1iii51.100 (4)O3lviii—O3—O3lv60.000
Mn1viii—Mn1—O151.100 (4)O3lviii—O3—Ba1l57.960 (3)
Mn1viii—Mn1—O1xlvii51.100 (4)O3lviii—O3—Ba3l56.4425 (1)
Mn1viii—Mn1—O1i51.100 (4)O3lviii—O3—Ba3liv116.2687 (1)
Mn1viii—Mn1—O1viii51.100 (4)O3lviii—O3—O190.3441 (1)
Mn1viii—Mn1—O3xxv128.706 (4)O3lviii—O3—O1i117.972 (3)
Mn1viii—Mn1—O3128.706 (4)O3lviii—O3—O1xlvii89.3960 (1)
Mn1viii—Mn1—O3xv128.706 (4)O3lviii—O3—O1viii116.287 (3)
Mn1viii—Mn1—O3xiv128.706 (4)O3lviii—O3—Ba2l54.705 (3)
Mn1viii—Mn1—O3xix128.706 (4)O3lviii—O3—O2xv88.5636 (1)
Mn1viii—Mn1—O3xxiv128.706 (4)O3lviii—O3—O2xiv88.5574 (1)
Nb7—Mn1—Mn1viii180.000O3lviii—O3—O2xix118.059 (3)
Nb7—Mn1—O1ix128.900 (4)O3lviii—O3—O2xxiv118.049 (3)
Nb7—Mn1—O1iii128.900 (4)O3lviii—O3—O3xix120.000
Nb7—Mn1—O1128.900 (4)O3lviii—O3—O3xxiv119.967
Nb7—Mn1—O1xlvii128.900 (4)O3lviii—O3—O3xv179.9665 (1)
Nb7—Mn1—O1i128.900 (4)O3lviii—O3—O3xiv180.000
Nb7—Mn1—O1viii128.900 (4)O3lviii—O3—Mn2131.133 (3)
Nb7—Mn1—O3xxv51.294 (4)O3lviii—O3—Nb7131.133 (3)
Nb7—Mn1—O351.294 (4)O3lviii—O3—Mn1132.500 (3)
Nb7—Mn1—O3xv51.294 (4)O3lviii—O3—O3xxv60.000
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.
(barium_niobiumV_manganeseII_oxide_2) top
Crystal data top
(Ba3MnNb2O9)0.333V = 557.45 (11) Å3
Mr = 265.58Z = 8
Cubic, Fm3mDx = 6.329 (1) Mg m−3
a = 8.2300 (5) ÅT = 300 K
Data collection top
SSRL beam line 2-1
diffractometer
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Ba10.250.250.250.48341
Nb10000.483410.3333
Mn10000.483410.6667
Nb20.50.50.50.48341
O10.247000.48341
Geometric parameters (Å, º) top
Ba1—O1i2.9099 (2)Mn1—O1xiii2.0328 (1)
Ba1—O1ii2.9099 (2)Mn1—O1xiv2.0328 (1)
Ba1—O1iii2.9099 (2)Nb2—O1vii2.0822 (1)
Ba1—O1iv2.9099 (2)Nb2—O1viii2.0822 (1)
Ba1—O1v2.9099 (2)Nb2—O1xi2.0822 (1)
Ba1—O1vi2.9099 (2)Nb2—O1xv2.0822 (1)
Ba1—O12.9099 (2)Nb2—O1xvi2.0822 (1)
Ba1—O1vii2.9099 (2)Nb2—O1xvii2.0822 (1)
Ba1—O1viii2.9099 (2)O1—Nb12.0328 (1)
Ba1—O1ix2.9099 (2)O1—Mn12.0328 (1)
Ba1—O1x2.9099 (2)O1—Nb2xviii2.0822 (1)
Ba1—O1xi2.9099 (2)O1—O1ix2.8748 (2)
Nb1—Mn10.00000O1—O1x2.8748 (2)
Nb1—O1ix2.0328 (1)O1—O1xii2.8748 (2)
Nb1—O1xii2.0328 (1)O1—O1xiii2.8748 (2)
Nb1—O12.0328 (1)O1—Ba1xix2.9099 (2)
Nb1—O1x2.0328 (1)O1—Ba1xx2.9099 (2)
Nb1—O1xiii2.0328 (1)O1—Ba12.9099 (2)
Nb1—O1xiv2.0328 (1)O1—Ba1xxi2.9099 (2)
Mn1—Nb10.00000O1—O1xxii2.9447 (2)
Mn1—O1ix2.0328 (1)O1—O1xxiii2.9447 (2)
Mn1—O1xii2.0328 (1)O1—O1i2.9447 (2)
Mn1—O12.0328 (1)O1—O1iv2.9447 (2)
Mn1—O1x2.0328 (1)
O1ii—Ba1—O1i59.205O1xvi—Nb2—O1xv90.000
O1iii—Ba1—O1ii179.028O1xvi—Nb2—O1xi90.000
O1iii—Ba1—O1i119.998O1xvi—Nb2—O1viii180.000
O1iv—Ba1—O1iii59.205O1xvi—Nb2—O1vii90.000
O1iv—Ba1—O1ii119.998O1xvii—Nb2—O1xvi90.000
O1iv—Ba1—O1i60.793O1xvii—Nb2—O1xv90.000
O1v—Ba1—O1iv179.028O1xvii—Nb2—O1xi180.000
O1v—Ba1—O1iii119.998O1xvii—Nb2—O1viii90.000
O1v—Ba1—O1ii60.793O1xvii—Nb2—O1vii90.000
O1v—Ba1—O1i119.998Mn1—O1—Nb10.000
O1vi—Ba1—O1v59.205Nb2xviii—O1—Mn1180.000
O1vi—Ba1—O1iv119.998Nb2xviii—O1—Nb1180.000
O1vi—Ba1—O1iii60.793O1ix—O1—Nb2xviii135.000
O1vi—Ba1—O1ii119.998O1ix—O1—Mn145.000
O1vi—Ba1—O1i179.028O1ix—O1—Nb145.000
O1—Ba1—O1vi119.998O1x—O1—O1ix60.000
O1—Ba1—O1v119.998O1x—O1—Nb2xviii135.000
O1—Ba1—O1iv60.793O1x—O1—Mn145.000
O1—Ba1—O1iii90.004O1x—O1—Nb145.000
O1—Ba1—O1ii90.004O1xii—O1—O1x90.000
O1—Ba1—O1i60.793O1xii—O1—O1ix60.000
O1vii—Ba1—O1119.998O1xii—O1—Nb2xviii135.000
O1vii—Ba1—O1vi119.998O1xii—O1—Mn145.000
O1vii—Ba1—O1v90.004O1xii—O1—Nb145.000
O1vii—Ba1—O1iv90.004O1xiii—O1—O1xii60.000
O1vii—Ba1—O1iii119.998O1xiii—O1—O1x60.000
O1vii—Ba1—O1ii59.205O1xiii—O1—O1ix90.000
O1vii—Ba1—O1i59.205O1xiii—O1—Nb2xviii135.000
O1viii—Ba1—O1vii60.793O1xiii—O1—Mn145.000
O1viii—Ba1—O1179.028O1xiii—O1—Nb145.000
O1viii—Ba1—O1vi59.205Ba1xix—O1—O1xiii120.397
O1viii—Ba1—O1v59.205Ba1xix—O1—O1xii60.397
O1viii—Ba1—O1iv119.998Ba1xix—O1—O1x120.397
O1viii—Ba1—O1iii90.004Ba1xix—O1—O1ix60.397
O1viii—Ba1—O1ii90.004Ba1xix—O1—Nb2xviii89.514
O1viii—Ba1—O1i119.998Ba1xix—O1—Mn190.486
O1ix—Ba1—O1viii119.998Ba1xix—O1—Nb190.486
O1ix—Ba1—O1vii179.028Ba1xx—O1—Ba1xix179.028
O1ix—Ba1—O159.205Ba1xx—O1—O1xiii60.397
O1ix—Ba1—O1vi60.793Ba1xx—O1—O1xii120.397
O1ix—Ba1—O1v90.004Ba1xx—O1—O1x60.397
O1ix—Ba1—O1iv90.004Ba1xx—O1—O1ix120.397
O1ix—Ba1—O1iii60.793Ba1xx—O1—Nb2xviii89.514
O1ix—Ba1—O1ii119.998Ba1xx—O1—Mn190.486
O1ix—Ba1—O1i119.998Ba1xx—O1—Nb190.486
O1x—Ba1—O1ix59.205Ba1—O1—Ba1xx89.996
O1x—Ba1—O1viii119.998Ba1—O1—Ba1xix89.996
O1x—Ba1—O1vii119.998Ba1—O1—O1xiii120.397
O1x—Ba1—O159.205Ba1—O1—O1xii120.397
O1x—Ba1—O1vi90.004Ba1—O1—O1x60.397
O1x—Ba1—O1v60.793Ba1—O1—O1ix60.397
O1x—Ba1—O1iv119.998Ba1—O1—Nb2xviii89.514
O1x—Ba1—O1iii119.998Ba1—O1—Mn190.486
O1x—Ba1—O1ii60.793Ba1—O1—Nb190.486
O1x—Ba1—O1i90.004Ba1xxi—O1—Ba1179.028
O1xi—Ba1—O1x179.028Ba1xxi—O1—Ba1xx89.996
O1xi—Ba1—O1ix119.998Ba1xxi—O1—Ba1xix89.996
O1xi—Ba1—O1viii60.793Ba1xxi—O1—O1xiii60.397
O1xi—Ba1—O1vii60.793Ba1xxi—O1—O1xii60.397
O1xi—Ba1—O1119.998Ba1xxi—O1—O1x120.397
O1xi—Ba1—O1vi90.004Ba1xxi—O1—O1ix120.397
O1xi—Ba1—O1v119.998Ba1xxi—O1—Nb2xviii89.514
O1xi—Ba1—O1iv59.205Ba1xxi—O1—Mn190.486
O1xi—Ba1—O1iii59.205Ba1xxi—O1—Nb190.486
O1xi—Ba1—O1ii119.998O1xxii—O1—Ba1xxi59.603
O1xi—Ba1—O1i90.004O1xxii—O1—Ba1119.603
O1ix—Nb1—Mn1O1xxii—O1—Ba1xx119.603
O1xii—Nb1—O1ix90.000O1xxii—O1—Ba1xix59.603
O1xii—Nb1—Mn1O1xxii—O1—O1xiii120.000
O1—Nb1—O1xii90.000O1xxii—O1—O1xii90.000
O1—Nb1—O1ix90.000O1xxii—O1—O1x180.000
O1—Nb1—Mn1O1xxii—O1—O1ix120.000
O1x—Nb1—O190.000O1xxii—O1—Nb2xviii45.000
O1x—Nb1—O1xii180.000O1xxii—O1—Mn1135.000
O1x—Nb1—O1ix90.000O1xxii—O1—Nb1135.000
O1x—Nb1—Mn1O1xxiii—O1—O1xxii60.000
O1xiii—Nb1—O1x90.000O1xxiii—O1—Ba1xxi59.603
O1xiii—Nb1—O190.000O1xxiii—O1—Ba1119.603
O1xiii—Nb1—O1xii90.000O1xxiii—O1—Ba1xx59.603
O1xiii—Nb1—O1ix180.000O1xxiii—O1—Ba1xix119.603
O1xiii—Nb1—Mn1O1xxiii—O1—O1xiii90.000
O1xiv—Nb1—O1xiii90.000O1xxiii—O1—O1xii120.000
O1xiv—Nb1—O1x90.000O1xxiii—O1—O1x120.000
O1xiv—Nb1—O1180.000O1xxiii—O1—O1ix180.0000 (1)
O1xiv—Nb1—O1xii90.000O1xxiii—O1—Nb2xviii45.000
O1xiv—Nb1—O1ix90.000O1xxiii—O1—Mn1135.000
O1xiv—Nb1—Mn1O1xxiii—O1—Nb1135.000
O1ix—Mn1—Nb1O1i—O1—O1xxiii60.000
O1xii—Mn1—O1ix90.000O1i—O1—O1xxii90.000
O1xii—Mn1—Nb1O1i—O1—Ba1xxi119.603
O1—Mn1—O1xii90.000O1i—O1—Ba159.603
O1—Mn1—O1ix90.000O1i—O1—Ba1xx59.603
O1—Mn1—Nb1O1i—O1—Ba1xix119.603
O1x—Mn1—O190.000O1i—O1—O1xiii120.000
O1x—Mn1—O1xii180.000O1i—O1—O1xii180.0000 (1)
O1x—Mn1—O1ix90.000O1i—O1—O1x90.000
O1x—Mn1—Nb1O1i—O1—O1ix120.000
O1xiii—Mn1—O1x90.000O1i—O1—Nb2xviii45.000
O1xiii—Mn1—O190.000O1i—O1—Mn1135.000
O1xiii—Mn1—O1xii90.000O1i—O1—Nb1135.000
O1xiii—Mn1—O1ix180.000O1iv—O1—O1i60.000
O1xiii—Mn1—Nb1O1iv—O1—O1xxiii90.000
O1xiv—Mn1—O1xiii90.000O1iv—O1—O1xxii60.000
O1xiv—Mn1—O1x90.000O1iv—O1—Ba1xxi119.603
O1xiv—Mn1—O1180.000O1iv—O1—Ba159.603
O1xiv—Mn1—O1xii90.000O1iv—O1—Ba1xx119.603
O1xiv—Mn1—O1ix90.000O1iv—O1—Ba1xix59.603
O1xiv—Mn1—Nb1O1iv—O1—O1xiii180.000
O1viii—Nb2—O1vii90.000O1iv—O1—O1xii120.000
O1xi—Nb2—O1viii90.000O1iv—O1—O1x120.000
O1xi—Nb2—O1vii90.000O1iv—O1—O1ix90.000
O1xv—Nb2—O1xi90.000O1iv—O1—Nb2xviii45.000
O1xv—Nb2—O1viii90.000O1iv—O1—Mn1135.000
O1xv—Nb2—O1vii180.000O1iv—O1—Nb1135.000
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.
Weight fractions of structural phases determined from Rietveld refinements of pristine BNM and reduced BNM XRD data top
Structural PhaseSpace GroupPristine BNMReduced BNM
Ba4NbMn3O12-12RR3m92.20 %0.00 %
Ba5Nb1.25Mn3.75O15-10HP63/mmc0.83 %0.00 %
Ba3Nb0.75Mn2.25O9-6HP63/mmc0.00 %97.69 %
BaNb0.5Mn0.5O3Pm3m5.20 %1.95 %
(Ba3MnNb2O9)0.333Fm3m1.78 %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).

References

First citationBarcellos, D. R., Sanders, M. D., Tong, J., McDaniel, A. H. & O'Hayre, R. P. (2018). Energy Environ. Sci. 11, 3256–3265.  Google Scholar
 First citationCertified Scientific Software (2017). spec X-ray Diffraction Software. Cambridge, Massachusetts.  Google Scholar
 First citationCoelho, A. A. (2018). J. Appl. Cryst. 51, 210–218.  Web of Science CrossRef CAS IUCr Journals Google Scholar
 First citationCussen, E. J. & Battle, P. D. (2000). Chem. Mater. 12, 831–838.  Web of Science CrossRef ICSD CAS Google Scholar
 First citationFilipev, V. S. & Fesenko, E. G. (1961). Kristallografiya, 6, 770–772.  CAS Google Scholar
 First citationFuentes, A. F., Boulahya, K. & Amador, U. (2004). J. Solid State Chem. 177, 714–720.  Web of Science CrossRef ICSD CAS Google Scholar
 First citationGrey, I. E., Li, C., Cranswick, L. M. D., Roth, R. S. & Vanderah, T. A. (1998). J. Solid State Chem. 135, 312–321.  Web of Science CrossRef ICSD CAS Google Scholar
 First citationKöhl, P., Müller, U. & Reinen, D. (1972). Z. Anorg. Allg. Chem. 392, 124–136.  Google Scholar
 First citationMacías, M. A., Mentré, O., Colis, S., Cuello, G. J. & Gauthier, G. H. (2013). J. Solid State Chem. 198, 186–191.  Google Scholar
 First citationNguyen, L. T., Kong, T. & Cava, R. J. (2019). Mater. Res. Expr. 6, 056108.  Web of Science CrossRef Google Scholar
 First citationPalmer, D. C. (2014). CrystalMaker. CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.  Google Scholar
 First citationStrange, N., Park, J., Goyal, A., Bell, R., Trindell, J., Sugar, J., Stone, K., Coker, E., Lany, S., Shulda, S. & Ginley, D. (2022). Inorg. Chem. 61, 6128–6137.  Web of Science CrossRef ICSD CAS PubMed Google Scholar
 First citationTilley, R. J. D. (2016). Perovskites: Structure-Property Relationships,Vol. 2. New York: John Wiley & Sons, Ltd.  Google Scholar
 First citationWestrip, S. P. (2010). J. Appl. Cryst. 43, 920–925.  Web of Science CrossRef CAS IUCr Journals Google Scholar
 First citationXin, Y., Huang, Q., Shafieizadeh, Z. & Zhou, H. (2018). J. Solid State Chem. 262, 8–15.  Web of Science CrossRef ICSD CAS Google Scholar
 First citationZagorac, D., Müller, H., Ruehl, S., Zagorac, J. & Rehme, S. (2019). J. Appl. Cryst. 52, 918–925.  Web of Science CrossRef CAS IUCr Journals Google Scholar

This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 79| Part 5| May 2023| Pages 469-473
https://doi.org/10.1107/S2056989023003213
Follow Acta Cryst. E
Sign up for e-alerts
E-alerts
Follow Acta Cryst. on Twitter
Twitter
Follow us on facebook
Facebook
Sign up for RSS feeds
RSS