research communications
Ba5(IO6)2: evolution from room temperature to 80 K
aCrystal Growth Facility, Institute of Physics, École Polytechnique Fédérale de Lausanne (EPFL), Switzerland
*Correspondence e-mail: wen.bi@epfl.ch
The 5(IO6)2, pentabarium bis(orthoperiodate), has been re-investigated at room temperature based on single-crystal X-ray diffraction data. In comparison with a previous determination by the an improved precision of the structural parameters was achieved. Additionally, low-temperature measurements allowed the evolution to be studied down to 80 K. No evidence of was found even at the lowest temperature. Upon cooling, the lattice contraction is more pronounced along the b axis. This contraction is found to be inhomogeneous along different crystallographic axes. The interatomic distances between different Ba atoms reduce drastically with lowering temperature, resulting in a closer packing around the IO6 octahedra, which remain largely unaffected.
of Ba1. Database survey
No structural model was found before 2014, even though the compound had been known for a long time. Two different records with structural models from
against polycrystalline diffraction patterns were found in both the ICSD (426639 & 237982) and PDF4 v2020 (04-021-7777 & 01-083-9132). However, those models have no information about the ADPs. No similar structure can be found in COD before April 2021. Obviously, the high-quality model presented herein will be very useful for research activities related to iodate materials.2. Chemical context
Orthoperiodates are compounds based on the (IO6)5− anion in which iodine is in the +7. Pentasodium orthoperiodate was the first synthesized by oxidation of sodium iodide in air in the presence of Na2O (Zintl & Morawietz, 1940). About 30 years later, ammonium orthoperiodates were studied for their antiferroelectric properties (Gränicher et al., 1968). Pentacalcium orthoperiodate was foreseen as a stable nutritional complement of iodine for bovines (Moss &Miller, 1970). In the past three years, orthoperiodates have regained interest. They act as a stabilizing agent of Pickering solution, which is used to harvest cellulose nanocrystals (Liu et al., 2018; Liu et al., 2020) and chitin nanocrystals (Liu et al., 2021) in high yield from microcrystalline samples. When used as ligands, orthoperiodates were found to enhance the stability of water oxidation catalysts (Chakraborty et al., 2018).
Among alkaline earth orthoperiodates, M5(IO6)2 with M = Ca, Sr and Ba are the only ones to be reported in the literature since the 1960s. They are produced by a controlled oxidation of alkaline earth iodide at temperature above 723 K or by precipitation from alkaline earth hydroxide and periodic acid. Alkaline earth orthoperiodates are also observed during the course of decomposition of iodates, dimesoperiodates (Sanyal & Nag, 1977) and periodates (Balek & Julák, 1972). Ca5(IO6)2 and Ba5(IO6)2 are solids formed during the thermochemical production of hydrogen from water using a combination of iodine with Ca or Ba metals, respectively (Mizuta et al., 1978).
The first crystallographic data on Ba5(IO6) were published in 2014 (Kubel et al., 2014). Ba5(IO6)2 differs structurally from Ca5(IO6)2 and Sr5(IO6)2 (Hummel et al., 2015). At room temperature, Ba5(IO6)2 exhibits orthorhombic symmetry while Sr and Ca orthoperiodates are isomorphic and crystallize with rhombohedral symmetry. The structure of Ba5(IO6)2 was refined from powder XRD data as single crystals were not available. The low-temperature dependence of the Ba5(IO6)2 structure, and in particular the evolution of the periodate (IO6)5− anion, has not previously been reported.
3. Structural commentary
According to the comprehensive description given by Hummel et al., 2015, Ba5(IO6)2 contains two crystallographically independent iodine atoms, which are placed in the centre of distorted octahedra formed by oxygen atoms, also confirmed by our room-temperature single-crystal XRD (SCXRD) data. Perpendicular to the a axis, the of Ba5(IO6)2 is made up of alternating layers formed by I(6)O6 and I(7)O6 octahedra, respectively, as shown in Fig. 1. These IO6 octahedra from two consecutive layers do not share any direct connection to each other. The octahedra are symmetrically distributed in three dimensions over the between the five different barium atoms of the Ba5(IO6)2 structure.
In order to detect any possible structural transitions in Ba5(IO6)2, SCXRD measurements were also performed at 100 K and 80 K. By comparing the results obtained at 80 K with those of 298 K, average thermal dilation coefficients of 4.8 × 10 −6 K−1, 17.56 × 10 −6 K−1, 5.23 × 10 −6 K−1 were found along a, b and c axes, respectively.
The temperature evolution of the IO6 octahedra are quite different from the barium atom `matrix' within which they are distributed. As can be seen in Fig. 2, the IO6 octahedra at 80 K are almost identical with respect to interatomic distances and angles to the ones refined at 298 K. However, the interatomic distances between Ba atoms are very sensitive to the temperature in another way. They dramatically expand when Ba5(IO6)2 is heated from 80 K to 298 K (Fig. 3). Except for the Ba2—Ba4 distance, all the interatomic distances show a dilation coefficient that is up to one order of magnitude higher than those of the lattice constant.
In conclusion, single crystals of Ba5(IO6)2 have been grown using a method. The crystal structures at two different temperatures, from 298 K down to 80 K, have been refined using high-quality SCXRD data. We confirm the assignment of the structure to the centrosymmetric Pnma (No. 62), which cannot be distinguished via extinction rules from the Pna21 (No. 33) by powder XRD. From the low-temperature XRD data, evolution of the lattice constants was found to be inhomogeneous. While IO6 octahedra size and distortion do not change drastically between 80 K and 298 K, the packing of the barium atoms around the octahedra grows upon cooling. This leads to an increase of the density from 6.097 (8) g cm−3 at 298 K to 6.134 (7) g cm−3 at 80 K.
4. Synthesis and crystallization
Iron oxalate dihydrate (FeC2O4·2H2O), barium carbonate (BaCO3) and barium iodide dihydrate (BaI2·2H2O) were mixed in a molar ratio 2:2:10 and placed in an alumina crucible. The mixture was heated to 1273 K at a rate of 100 K per hour. The furnace was maintained at this temperature for 24 h, followed by a slow cooling to 1173 K at a rate of 1 K per hour, and was finally quenched to room temperature. The whole synthesis process took place under atmospheric conditions. Crystals were collected from the wall of the crucible.
5. Refinement
Crystal data, data collection and structure .
details are summarized in Table 1On considering the large value of beam Kα radiation was selected for structure determination.
of the title compound, a nice crystal with small size and MoData sets were collected up to the resolution of 0.6 Å at two different temperatures. No restraints were applied for the checkCIF alert. Then both models were modified to follow the same bonding and labelling style as the one in the database, and the EADP constraint was removed.
at 298 K, but one O atom in the structure at 80 K had abnormal ADPs, and an EADP constraint was applied on it to eliminate the level BSupporting information
https://doi.org/10.1107/S2056989021004990/ru2075sup1.cif
contains datablocks 80K, 298K. DOI:Structure factors: contains datablock 298K. DOI: https://doi.org/10.1107/S2056989021004990/ru2075298Ksup2.hkl
Structure factors: contains datablock 80K. DOI: https://doi.org/10.1107/S2056989021004990/ru207580Ksup4.hkl
For both structures, data collection: CrysAlis PRO (Rigaku OD, 2020); cell
CrysAlis PRO (Rigaku OD, 2020); data reduction: CrysAlis PRO (Rigaku OD, 2020); program(s) used to solve structure: SHELXT2018/3 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).Ba5(IO6)2 | Dx = 6.095 Mg m−3 |
Mr = 1132.50 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, Pnma | Cell parameters from 29837 reflections |
a = 19.7568 (2) Å | θ = 2.2–36.3° |
b = 5.9003 (1) Å | µ = 20.78 mm−1 |
c = 10.5869 (1) Å | T = 298 K |
V = 1234.13 (3) Å3 | Prism, brown |
Z = 4 | 0.22 × 0.12 × 0.08 mm |
F(000) = 1928 |
XtaLAB Synergy-I with HyPix3000 diffractometer | 2407 reflections with I > 2σ(I) |
ω Scan scans | Rint = 0.058 |
Absorption correction: gaussian (CrysAlisPro; Rigaku OD, 2020) | θmax = 33.1°, θmin = 2.1° |
Tmin = 0.029, Tmax = 0.494 | h = −30→30 |
57653 measured reflections | k = −9→9 |
2543 independent reflections | l = −16→16 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0162P)2 + 4.6175P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.021 | (Δ/σ)max = 0.001 |
wR(F2) = 0.046 | Δρmax = 1.39 e Å−3 |
S = 1.16 | Δρmin = −1.54 e Å−3 |
2543 reflections | Extinction correction: SHELXL2018/3 (Sheldrick 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
104 parameters | Extinction coefficient: 0.00080 (3) |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
Ba1 | 0.04831 (2) | 0.250000 | 0.08907 (3) | 0.01014 (6) | |
Ba2 | 0.14123 (2) | 0.250000 | 0.38321 (3) | 0.00819 (6) | |
Ba3 | 0.19933 (2) | 0.250000 | 0.74019 (3) | 0.01149 (6) | |
Ba4 | 0.34287 (2) | 0.250000 | 0.47502 (3) | 0.00930 (6) | |
Ba5 | 0.42814 (2) | 0.250000 | 0.08851 (3) | 0.01175 (6) | |
I6 | 0.01315 (2) | 0.250000 | 0.74877 (3) | 0.00578 (6) | |
I7 | 0.23901 (2) | 0.250000 | 0.10140 (3) | 0.00659 (6) | |
O8 | 0.03751 (13) | 0.5222 (4) | 0.3320 (2) | 0.0132 (5) | |
O9 | 0.18857 (14) | 0.0239 (4) | 0.1828 (2) | 0.0141 (5) | |
O10 | 0.28823 (15) | 0.0235 (5) | 0.0184 (3) | 0.0184 (6) | |
O11 | 0.43557 (13) | 0.5199 (4) | 0.3281 (3) | 0.0134 (5) | |
O12 | 0.07500 (19) | 0.250000 | 0.6116 (4) | 0.0135 (7) | |
O13 | 0.3027 (2) | 0.250000 | 0.2338 (4) | 0.0182 (8) | |
O14 | 0.45600 (19) | 0.250000 | 0.6074 (3) | 0.0123 (7) | |
O15 | 0.6730 (2) | 0.250000 | 0.5248 (4) | 0.0178 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba1 | 0.01190 (13) | 0.00841 (12) | 0.01012 (12) | 0.000 | −0.00023 (9) | 0.000 |
Ba2 | 0.00924 (12) | 0.00836 (11) | 0.00698 (11) | 0.000 | −0.00090 (9) | 0.000 |
Ba3 | 0.01612 (14) | 0.00807 (12) | 0.01028 (12) | 0.000 | 0.00336 (10) | 0.000 |
Ba4 | 0.01039 (12) | 0.00840 (12) | 0.00911 (12) | 0.000 | −0.00143 (9) | 0.000 |
Ba5 | 0.01280 (13) | 0.00815 (12) | 0.01431 (13) | 0.000 | −0.00272 (10) | 0.000 |
I6 | 0.00691 (12) | 0.00474 (11) | 0.00569 (11) | 0.000 | 0.00027 (9) | 0.000 |
I7 | 0.00812 (13) | 0.00585 (12) | 0.00581 (12) | 0.000 | 0.00011 (9) | 0.000 |
O8 | 0.0130 (12) | 0.0104 (11) | 0.0162 (12) | 0.0040 (9) | −0.0013 (9) | 0.0057 (10) |
O9 | 0.0186 (13) | 0.0092 (11) | 0.0146 (12) | −0.0044 (9) | 0.0066 (10) | 0.0003 (9) |
O10 | 0.0228 (14) | 0.0133 (12) | 0.0190 (13) | 0.0074 (10) | 0.0078 (11) | −0.0009 (10) |
O11 | 0.0132 (12) | 0.0086 (11) | 0.0183 (12) | −0.0032 (9) | 0.0038 (10) | 0.0040 (10) |
O12 | 0.0135 (17) | 0.0151 (17) | 0.0120 (16) | 0.000 | 0.0082 (13) | 0.000 |
O13 | 0.0192 (19) | 0.0201 (19) | 0.0154 (18) | 0.000 | −0.0103 (15) | 0.000 |
O14 | 0.0114 (16) | 0.0143 (16) | 0.0113 (16) | 0.000 | −0.0035 (13) | 0.000 |
O15 | 0.0130 (17) | 0.029 (2) | 0.0113 (17) | 0.000 | 0.0048 (14) | 0.000 |
Ba1—O8i | 3.040 (3) | Ba4—I7viii | 3.6209 (2) |
Ba1—O8 | 3.040 (3) | Ba4—O9ix | 2.799 (3) |
Ba1—O9 | 3.232 (3) | Ba4—O9viii | 2.799 (3) |
Ba1—O9i | 3.232 (3) | Ba4—O10ix | 3.086 (3) |
Ba1—O11ii | 3.095 (3) | Ba4—O10viii | 3.086 (3) |
Ba1—O11iii | 3.095 (3) | Ba4—O11i | 2.883 (2) |
Ba1—O11iv | 2.875 (3) | Ba4—O11 | 2.883 (2) |
Ba1—O11v | 2.875 (3) | Ba4—O13 | 2.675 (4) |
Ba1—O14ii | 2.9578 (3) | Ba4—O14 | 2.638 (4) |
Ba1—O14vi | 2.9578 (3) | Ba4—O15xii | 2.9668 (4) |
Ba1—O14iv | 2.766 (4) | Ba4—O15xiii | 2.9668 (4) |
Ba1—O15iv | 2.743 (4) | Ba5—I6ii | 3.5954 (2) |
Ba2—Ba3 | 3.9498 (4) | Ba5—O8ii | 3.105 (3) |
Ba2—Ba5vii | 3.9123 (3) | Ba5—O8xiv | 2.821 (3) |
Ba2—Ba5viii | 3.9123 (3) | Ba5—O8xv | 2.821 (3) |
Ba2—I7 | 3.5543 (4) | Ba5—O8iii | 3.105 (3) |
Ba2—O8 | 2.659 (2) | Ba5—O10i | 3.159 (3) |
Ba2—O8i | 2.659 (2) | Ba5—O10 | 3.159 (3) |
Ba2—O9i | 2.675 (3) | Ba5—O11 | 2.999 (3) |
Ba2—O9 | 2.675 (3) | Ba5—O11i | 2.999 (3) |
Ba2—O10viii | 2.568 (3) | Ba5—O12vi | 2.9609 (3) |
Ba2—O10ix | 2.568 (3) | Ba5—O12ii | 2.9609 (3) |
Ba2—O12 | 2.749 (4) | Ba5—O13 | 2.917 (4) |
Ba3—I7viii | 3.5138 (2) | I6—O8xvi | 1.881 (2) |
Ba3—I7vii | 3.5138 (2) | I6—O8xvii | 1.881 (2) |
Ba3—O9ix | 2.808 (3) | I6—O11vii | 1.891 (2) |
Ba3—O9viii | 2.808 (3) | I6—O11x | 1.891 (2) |
Ba3—O10ix | 2.860 (3) | I6—O12 | 1.898 (3) |
Ba3—O10viii | 2.860 (3) | I6—O14xi | 1.896 (4) |
Ba3—O11vii | 3.132 (3) | I7—O9i | 1.875 (2) |
Ba3—O11x | 3.132 (3) | I7—O9 | 1.875 (2) |
Ba3—O12 | 2.809 (4) | I7—O10i | 1.872 (3) |
Ba3—O13vii | 2.9512 (1) | I7—O10 | 1.872 (3) |
Ba3—O13viii | 2.9512 (1) | I7—O13 | 1.883 (4) |
Ba3—O15xi | 2.542 (4) | I7—O15iv | 1.866 (4) |
Ba4—I7vii | 3.6209 (2) | ||
O8—Ba1—O8i | 63.79 (9) | O8iii—Ba5—O10 | 78.61 (7) |
O8—Ba1—O9i | 65.31 (7) | O8xv—Ba5—O10 | 119.97 (7) |
O8i—Ba1—O9i | 91.06 (7) | O8ii—Ba5—O10 | 99.72 (7) |
O8—Ba1—O9 | 91.06 (7) | O8xiv—Ba5—O10 | 168.92 (7) |
O8i—Ba1—O9 | 65.31 (7) | O8iii—Ba5—O10i | 99.72 (7) |
O8—Ba1—O11iii | 173.91 (7) | O8ii—Ba5—O10i | 78.61 (7) |
O8i—Ba1—O11iii | 122.06 (6) | O8xv—Ba5—O10i | 168.92 (7) |
O8—Ba1—O11ii | 122.06 (6) | O8xiv—Ba5—O10i | 119.97 (7) |
O8i—Ba1—O11ii | 173.91 (7) | O8xiv—Ba5—O11 | 53.68 (7) |
O9i—Ba1—O9 | 48.76 (9) | O8xv—Ba5—O11i | 53.68 (7) |
O11v—Ba1—O8 | 88.87 (7) | O8xv—Ba5—O11 | 90.72 (7) |
O11iv—Ba1—O8 | 52.77 (7) | O8xiv—Ba5—O11i | 90.72 (7) |
O11v—Ba1—O8i | 52.77 (7) | O8xiv—Ba5—O12ii | 54.84 (9) |
O11iv—Ba1—O8i | 88.87 (7) | O8xv—Ba5—O12vi | 54.84 (9) |
O11v—Ba1—O9i | 143.07 (7) | O8xv—Ba5—O12ii | 123.97 (9) |
O11v—Ba1—O9 | 110.00 (6) | O8xiv—Ba5—O12vi | 123.97 (9) |
O11iii—Ba1—O9 | 90.27 (6) | O8xv—Ba5—O13 | 119.58 (8) |
O11iv—Ba1—O9i | 110.00 (6) | O8xiv—Ba5—O13 | 119.58 (8) |
O11iv—Ba1—O9 | 143.07 (7) | O10i—Ba5—I6ii | 92.63 (5) |
O11iii—Ba1—O9i | 111.53 (7) | O10—Ba5—I6ii | 137.76 (5) |
O11ii—Ba1—O9 | 111.53 (7) | O10i—Ba5—O10 | 50.07 (10) |
O11ii—Ba1—O9i | 90.27 (6) | O11i—Ba5—I6ii | 91.20 (5) |
O11iii—Ba1—O11ii | 52.03 (9) | O11—Ba5—I6ii | 31.71 (5) |
O11v—Ba1—O11iv | 67.28 (10) | O11—Ba5—O8ii | 119.95 (6) |
O11v—Ba1—O11ii | 126.51 (4) | O11i—Ba5—O8ii | 163.54 (7) |
O11v—Ba1—O11iii | 96.26 (7) | O11i—Ba5—O8iii | 119.94 (6) |
O11iv—Ba1—O11iii | 126.51 (4) | O11—Ba5—O8iii | 163.54 (7) |
O11iv—Ba1—O11ii | 96.26 (7) | O11i—Ba5—O10 | 90.96 (7) |
O11iv—Ba1—O14ii | 53.50 (8) | O11—Ba5—O10 | 117.80 (7) |
O11v—Ba1—O14ii | 120.68 (9) | O11i—Ba5—O10i | 117.80 (7) |
O11v—Ba1—O14vi | 53.50 (8) | O11—Ba5—O10i | 90.96 (7) |
O11iv—Ba1—O14vi | 120.68 (9) | O11i—Ba5—O11 | 64.16 (9) |
O14iv—Ba1—O8i | 126.15 (7) | O12ii—Ba5—I6ii | 31.82 (7) |
O14vi—Ba1—O8i | 54.23 (8) | O12vi—Ba5—I6ii | 141.76 (7) |
O14ii—Ba1—O8i | 118.00 (8) | O12ii—Ba5—O8ii | 69.23 (9) |
O14ii—Ba1—O8 | 54.23 (8) | O12vi—Ba5—O8ii | 120.53 (9) |
O14vi—Ba1—O8 | 118.00 (8) | O12vi—Ba5—O8iii | 69.23 (9) |
O14iv—Ba1—O8 | 126.15 (7) | O12ii—Ba5—O8iii | 120.53 (9) |
O14iv—Ba1—O9 | 142.77 (7) | O12vi—Ba5—O10 | 65.13 (9) |
O14ii—Ba1—O9i | 65.97 (8) | O12ii—Ba5—O10 | 115.00 (9) |
O14iv—Ba1—O9i | 142.77 (7) | O12ii—Ba5—O10i | 65.13 (8) |
O14ii—Ba1—O9 | 114.60 (9) | O12vi—Ba5—O10i | 115.00 (9) |
O14vi—Ba1—O9 | 65.97 (8) | O12vi—Ba5—O11 | 117.42 (9) |
O14vi—Ba1—O9i | 114.60 (9) | O12ii—Ba5—O11i | 117.42 (9) |
O14iv—Ba1—O11iv | 73.66 (8) | O12vi—Ba5—O11i | 53.28 (9) |
O14iv—Ba1—O11v | 73.66 (8) | O12ii—Ba5—O11 | 53.28 (9) |
O14vi—Ba1—O11ii | 119.94 (8) | O12ii—Ba5—O12vi | 170.25 (15) |
O14iv—Ba1—O11iii | 52.89 (8) | O13—Ba5—I6ii | 91.45 (4) |
O14ii—Ba1—O11ii | 67.92 (8) | O13—Ba5—O8iii | 130.30 (8) |
O14ii—Ba1—O11iii | 119.94 (8) | O13—Ba5—O8ii | 130.30 (8) |
O14iv—Ba1—O11ii | 52.89 (8) | O13—Ba5—O10i | 51.70 (8) |
O14vi—Ba1—O11iii | 67.92 (8) | O13—Ba5—O10 | 51.70 (8) |
O14iv—Ba1—O14ii | 91.74 (7) | O13—Ba5—O11 | 66.15 (8) |
O14iv—Ba1—O14vi | 91.74 (7) | O13—Ba5—O11i | 66.15 (8) |
O14ii—Ba1—O14vi | 171.78 (14) | O13—Ba5—O12ii | 86.49 (8) |
O15iv—Ba1—O8 | 115.77 (8) | O13—Ba5—O12vi | 86.49 (8) |
O15iv—Ba1—O8i | 115.77 (8) | Ba1xvi—I6—Ba1xviii | 109.041 (11) |
O15iv—Ba1—O9i | 50.55 (8) | Ba1xvi—I6—Ba1xix | 66.305 (7) |
O15iv—Ba1—O9 | 50.55 (8) | Ba1xviii—I6—Ba1xix | 66.305 (7) |
O15iv—Ba1—O11ii | 61.00 (8) | Ba1xvi—I6—Ba3 | 110.289 (7) |
O15iv—Ba1—O11v | 146.09 (5) | Ba1xix—I6—Ba3 | 80.504 (9) |
O15iv—Ba1—O11iv | 146.09 (5) | Ba1xviii—I6—Ba3 | 110.289 (7) |
O15iv—Ba1—O11iii | 61.00 (8) | Ba5viii—I6—Ba1xvi | 179.188 (10) |
O15iv—Ba1—O14iv | 105.18 (11) | Ba5vii—I6—Ba1xviii | 179.188 (10) |
O15iv—Ba1—O14ii | 93.13 (7) | Ba5viii—I6—Ba1xviii | 70.339 (6) |
O15iv—Ba1—O14vi | 93.13 (7) | Ba5viii—I6—Ba1xix | 113.722 (7) |
Ba1—Ba2—Ba3 | 166.371 (11) | Ba5vii—I6—Ba1xix | 113.722 (7) |
Ba1—Ba2—Ba5vii | 107.497 (7) | Ba5vii—I6—Ba1xvi | 70.339 (6) |
Ba1—Ba2—Ba5viii | 107.497 (8) | Ba5viii—I6—Ba3 | 70.481 (7) |
Ba5viii—Ba2—Ba3 | 64.547 (6) | Ba5vii—I6—Ba3 | 70.481 (7) |
Ba5vii—Ba2—Ba3 | 64.547 (6) | Ba5viii—I6—Ba5vii | 110.276 (11) |
Ba5vii—Ba2—Ba5viii | 97.888 (9) | O8xvi—I6—Ba1xviii | 128.23 (8) |
I7—Ba2—Ba1 | 63.445 (8) | O8xvi—I6—Ba1xix | 123.16 (8) |
I7—Ba2—Ba3 | 130.184 (10) | O8xvii—I6—Ba1xviii | 57.00 (8) |
I7—Ba2—Ba5vii | 131.052 (5) | O8xvii—I6—Ba1xix | 123.16 (8) |
I7—Ba2—Ba5viii | 131.052 (5) | O8xvii—I6—Ba1xvi | 128.23 (8) |
O8—Ba2—Ba1 | 55.46 (6) | O8xvi—I6—Ba1xvi | 57.00 (8) |
O8i—Ba2—Ba1 | 55.46 (6) | O8xvi—I6—Ba3 | 121.37 (8) |
O8i—Ba2—Ba3 | 114.77 (6) | O8xvii—I6—Ba3 | 121.37 (8) |
O8—Ba2—Ba3 | 114.77 (6) | O8xvi—I6—Ba5vii | 51.02 (8) |
O8—Ba2—Ba5vii | 52.26 (6) | O8xvii—I6—Ba5vii | 122.91 (8) |
O8—Ba2—Ba5viii | 107.38 (6) | O8xvii—I6—Ba5viii | 51.02 (8) |
O8i—Ba2—Ba5viii | 52.26 (6) | O8xvi—I6—Ba5viii | 122.91 (8) |
O8i—Ba2—Ba5vii | 107.38 (6) | O8xvii—I6—O8xvi | 91.20 (16) |
O8—Ba2—I7 | 104.34 (6) | O8xvi—I6—O11vii | 88.51 (11) |
O8i—Ba2—I7 | 104.34 (6) | O8xvii—I6—O11vii | 179.34 (12) |
O8—Ba2—O8i | 74.30 (11) | O8xvii—I6—O11x | 88.51 (11) |
O8—Ba2—O9i | 78.85 (8) | O8xvi—I6—O11x | 179.34 (12) |
O8i—Ba2—O9i | 114.13 (8) | O8xvii—I6—O12 | 89.69 (12) |
O8—Ba2—O9 | 114.14 (8) | O8xvi—I6—O12 | 89.69 (12) |
O8i—Ba2—O9 | 78.85 (8) | O8xvii—I6—O14xi | 92.76 (11) |
O8—Ba2—O12 | 79.19 (9) | O8xvi—I6—O14xi | 92.76 (11) |
O8i—Ba2—O12 | 79.19 (9) | O11vii—I6—Ba1xviii | 123.62 (8) |
O9i—Ba2—Ba1 | 59.62 (6) | O11x—I6—Ba1xviii | 52.00 (8) |
O9—Ba2—Ba1 | 59.63 (6) | O11x—I6—Ba1xvi | 123.62 (8) |
O9i—Ba2—Ba3 | 131.09 (6) | O11vii—I6—Ba1xix | 57.47 (8) |
O9—Ba2—Ba3 | 131.09 (6) | O11vii—I6—Ba1xvi | 52.00 (8) |
O9i—Ba2—Ba5viii | 159.91 (5) | O11x—I6—Ba1xix | 57.47 (8) |
O9—Ba2—Ba5vii | 159.91 (5) | O11x—I6—Ba3 | 58.35 (8) |
O9i—Ba2—Ba5vii | 100.78 (5) | O11vii—I6—Ba3 | 58.35 (8) |
O9—Ba2—Ba5viii | 100.78 (5) | O11vii—I6—Ba5vii | 56.48 (8) |
O9i—Ba2—I7 | 31.15 (5) | O11x—I6—Ba5vii | 128.75 (8) |
O9—Ba2—I7 | 31.15 (5) | O11x—I6—Ba5viii | 56.48 (8) |
O9i—Ba2—O9 | 59.83 (11) | O11vii—I6—Ba5viii | 128.75 (8) |
O9i—Ba2—O12 | 149.76 (5) | O11vii—I6—O11x | 91.77 (16) |
O9—Ba2—O12 | 149.76 (5) | O11vii—I6—O12 | 89.72 (12) |
O10viii—Ba2—Ba1 | 139.09 (6) | O11x—I6—O12 | 89.72 (12) |
O10ix—Ba2—Ba1 | 139.09 (6) | O11vii—I6—O14xi | 87.84 (11) |
O10viii—Ba2—Ba3 | 46.29 (6) | O11x—I6—O14xi | 87.84 (11) |
O10ix—Ba2—Ba3 | 46.29 (6) | O12—I6—Ba1xix | 129.02 (12) |
O10ix—Ba2—Ba5viii | 110.75 (6) | O12—I6—Ba1xvi | 125.337 (9) |
O10viii—Ba2—Ba5vii | 110.75 (6) | O12—I6—Ba1xviii | 125.337 (9) |
O10ix—Ba2—Ba5vii | 53.61 (7) | O12—I6—Ba3 | 48.52 (12) |
O10viii—Ba2—Ba5viii | 53.61 (7) | O12—I6—Ba5vii | 55.336 (10) |
O10ix—Ba2—I7 | 99.96 (7) | O12—I6—Ba5viii | 55.336 (10) |
O10viii—Ba2—I7 | 99.96 (7) | O14xi—I6—Ba1xviii | 54.531 (6) |
O10viii—Ba2—O8i | 98.76 (9) | O14xi—I6—Ba1xvi | 54.531 (6) |
O10ix—Ba2—O8i | 155.68 (8) | O14xi—I6—Ba1xix | 47.47 (11) |
O10ix—Ba2—O8 | 98.76 (9) | O14xi—I6—Ba3 | 127.97 (11) |
O10viii—Ba2—O8 | 155.68 (8) | O14xi—I6—Ba5viii | 124.833 (6) |
O10ix—Ba2—O9i | 86.50 (9) | O14xi—I6—Ba5vii | 124.833 (6) |
O10viii—Ba2—O9 | 86.50 (9) | O14xi—I6—O12 | 176.49 (17) |
O10viii—Ba2—O9i | 124.45 (9) | Ba2—I7—Ba4vi | 93.860 (7) |
O10ix—Ba2—O9 | 124.45 (9) | Ba2—I7—Ba4ii | 93.860 (7) |
O10ix—Ba2—O10viii | 77.86 (13) | Ba2—I7—Ba5 | 125.013 (10) |
O10viii—Ba2—O12 | 76.60 (9) | Ba3vi—I7—Ba2 | 80.642 (7) |
O10ix—Ba2—O12 | 76.60 (9) | Ba3ii—I7—Ba2 | 80.642 (7) |
O12—Ba2—Ba1 | 121.05 (8) | Ba3ii—I7—Ba3vi | 114.195 (11) |
O12—Ba2—Ba3 | 45.32 (8) | Ba3vi—I7—Ba4ii | 173.462 (11) |
O12—Ba2—Ba5vii | 49.054 (7) | Ba3ii—I7—Ba4vi | 173.462 (11) |
O12—Ba2—Ba5viii | 49.054 (7) | Ba3ii—I7—Ba4ii | 67.997 (6) |
O12—Ba2—I7 | 175.50 (8) | Ba3vi—I7—Ba4vi | 67.997 (6) |
I7viii—Ba3—I7vii | 114.196 (11) | Ba3vi—I7—Ba5 | 70.658 (7) |
O9ix—Ba3—I7vii | 32.11 (5) | Ba3ii—I7—Ba5 | 70.658 (7) |
O9viii—Ba3—I7viii | 32.11 (5) | Ba4vi—I7—Ba4ii | 109.129 (11) |
O9viii—Ba3—I7vii | 96.85 (5) | Ba4ii—I7—Ba5 | 115.660 (7) |
O9ix—Ba3—I7viii | 96.85 (5) | Ba4vi—I7—Ba5 | 115.660 (7) |
O9ix—Ba3—O9viii | 70.27 (10) | O9i—I7—Ba2 | 47.57 (8) |
O9ix—Ba3—O10ix | 55.24 (7) | O9—I7—Ba2 | 47.57 (8) |
O9viii—Ba3—O10viii | 55.24 (7) | O9i—I7—Ba3ii | 52.75 (8) |
O9ix—Ba3—O10viii | 94.55 (8) | O9—I7—Ba3vi | 52.75 (8) |
O9viii—Ba3—O10ix | 94.55 (8) | O9i—I7—Ba3vi | 126.11 (8) |
O9ix—Ba3—O11x | 169.96 (7) | O9—I7—Ba3ii | 126.11 (8) |
O9viii—Ba3—O11vii | 169.96 (7) | O9i—I7—Ba4ii | 49.66 (8) |
O9ix—Ba3—O11vii | 119.07 (7) | O9i—I7—Ba4vi | 120.80 (9) |
O9viii—Ba3—O11x | 119.07 (7) | O9—I7—Ba4ii | 120.80 (9) |
O9ix—Ba3—O12 | 125.79 (7) | O9—I7—Ba4vi | 49.66 (8) |
O9viii—Ba3—O12 | 125.79 (7) | O9—I7—Ba5 | 123.22 (9) |
O9viii—Ba3—O13viii | 55.27 (9) | O9i—I7—Ba5 | 123.22 (9) |
O9ix—Ba3—O13viii | 125.51 (9) | O9i—I7—O9 | 90.71 (16) |
O9ix—Ba3—O13vii | 55.27 (9) | O9i—I7—O13 | 90.74 (13) |
O9viii—Ba3—O13vii | 125.51 (9) | O9—I7—O13 | 90.74 (13) |
O10viii—Ba3—I7viii | 32.12 (5) | O10—I7—Ba2 | 132.56 (9) |
O10viii—Ba3—I7vii | 95.77 (6) | O10i—I7—Ba2 | 132.56 (9) |
O10ix—Ba3—I7vii | 32.12 (5) | O10—I7—Ba3vi | 54.32 (9) |
O10ix—Ba3—I7viii | 95.77 (6) | O10i—I7—Ba3ii | 54.32 (9) |
O10viii—Ba3—O10ix | 68.70 (11) | O10—I7—Ba3ii | 128.00 (9) |
O10viii—Ba3—O11vii | 124.17 (7) | O10i—I7—Ba3vi | 128.00 (9) |
O10ix—Ba3—O11x | 124.17 (7) | O10—I7—Ba4ii | 129.82 (9) |
O10viii—Ba3—O11x | 94.17 (8) | O10i—I7—Ba4vi | 129.82 (9) |
O10ix—Ba3—O11vii | 94.17 (8) | O10i—I7—Ba4ii | 58.46 (9) |
O10viii—Ba3—O13vii | 123.11 (10) | O10—I7—Ba4vi | 58.46 (9) |
O10ix—Ba3—O13vii | 54.42 (9) | O10i—I7—Ba5 | 57.57 (9) |
O10viii—Ba3—O13viii | 54.42 (9) | O10—I7—Ba5 | 57.57 (9) |
O10ix—Ba3—O13viii | 123.11 (10) | O10—I7—O9 | 89.07 (12) |
O11x—Ba3—I7viii | 93.18 (5) | O10i—I7—O9 | 179.10 (13) |
O11x—Ba3—I7vii | 141.54 (4) | O10i—I7—O9i | 89.08 (12) |
O11vii—Ba3—I7viii | 141.54 (4) | O10—I7—O9i | 179.10 (13) |
O11vii—Ba3—I7vii | 93.18 (5) | O10—I7—O10i | 91.12 (17) |
O11x—Ba3—O11vii | 51.36 (9) | O10—I7—O13 | 90.13 (13) |
O12—Ba3—I7viii | 95.76 (4) | O10i—I7—O13 | 90.13 (13) |
O12—Ba3—I7vii | 95.76 (4) | O13—I7—Ba2 | 74.83 (13) |
O12—Ba3—O10viii | 71.16 (8) | O13—I7—Ba3ii | 57.126 (7) |
O12—Ba3—O10ix | 71.16 (8) | O13—I7—Ba3vi | 57.126 (7) |
O12—Ba3—O11x | 53.13 (8) | O13—I7—Ba4ii | 124.989 (15) |
O12—Ba3—O11vii | 53.13 (8) | O13—I7—Ba4vi | 124.989 (15) |
O12—Ba3—O13vii | 88.69 (9) | O13—I7—Ba5 | 50.18 (13) |
O12—Ba3—O13viii | 88.69 (9) | O15iv—I7—Ba2 | 102.78 (12) |
O13viii—Ba3—I7viii | 32.40 (7) | O15iv—I7—Ba3vi | 122.781 (9) |
O13vii—Ba3—I7vii | 32.40 (7) | O15iv—I7—Ba3ii | 122.781 (9) |
O13vii—Ba3—I7viii | 146.54 (7) | O15iv—I7—Ba4ii | 54.796 (11) |
O13viii—Ba3—I7vii | 146.54 (7) | O15iv—I7—Ba4vi | 54.796 (11) |
O13viii—Ba3—O11vii | 115.38 (9) | O15iv—I7—Ba5 | 132.21 (12) |
O13vii—Ba3—O11x | 115.38 (9) | O15iv—I7—O9 | 87.58 (12) |
O13viii—Ba3—O11x | 64.04 (9) | O15iv—I7—O9i | 87.58 (12) |
O13vii—Ba3—O11vii | 64.04 (9) | O15iv—I7—O10i | 91.54 (13) |
O13viii—Ba3—O13vii | 176.94 (17) | O15iv—I7—O10 | 91.54 (13) |
O15xi—Ba3—I7vii | 118.70 (3) | O15iv—I7—O13 | 177.61 (18) |
O15xi—Ba3—I7viii | 118.70 (3) | Ba1—O8—Ba5vii | 162.43 (9) |
O15xi—Ba3—O9ix | 111.90 (9) | Ba2—O8—Ba1 | 78.42 (7) |
O15xi—Ba3—O9viii | 111.90 (9) | Ba2—O8—Ba5iv | 100.70 (8) |
O15xi—Ba3—O10viii | 145.22 (6) | Ba2—O8—Ba5vii | 85.11 (7) |
O15xi—Ba3—O10ix | 145.22 (6) | Ba5iv—O8—Ba1 | 90.31 (7) |
O15xi—Ba3—O11x | 62.30 (9) | Ba5iv—O8—Ba5vii | 98.80 (8) |
O15xi—Ba3—O11vii | 62.30 (9) | I6xvi—O8—Ba1 | 91.73 (10) |
O15xi—Ba3—O12 | 107.21 (11) | I6xvi—O8—Ba2 | 159.07 (13) |
O15xi—Ba3—O13viii | 91.14 (8) | I6xvi—O8—Ba5iv | 97.75 (10) |
O15xi—Ba3—O13vii | 91.14 (8) | I6xvi—O8—Ba5vii | 101.80 (10) |
I7viii—Ba4—I7vii | 109.128 (11) | Ba2—O9—Ba1 | 74.80 (6) |
O9viii—Ba4—I7viii | 30.70 (5) | Ba2—O9—Ba3vi | 113.03 (10) |
O9ix—Ba4—I7vii | 30.70 (5) | Ba2—O9—Ba4vi | 146.46 (11) |
O9ix—Ba4—I7viii | 94.64 (6) | Ba3vi—O9—Ba1 | 168.60 (10) |
O9viii—Ba4—I7vii | 94.64 (6) | Ba4vi—O9—Ba1 | 78.85 (7) |
O9ix—Ba4—O9viii | 70.52 (11) | Ba4vi—O9—Ba3vi | 90.73 (7) |
O9viii—Ba4—O10viii | 52.77 (7) | I7—O9—Ba1 | 91.20 (10) |
O9ix—Ba4—O10viii | 89.92 (8) | I7—O9—Ba2 | 101.28 (10) |
O9ix—Ba4—O10ix | 52.77 (7) | I7—O9—Ba3vi | 95.15 (10) |
O9viii—Ba4—O10ix | 89.92 (8) | I7—O9—Ba4vi | 99.64 (10) |
O9viii—Ba4—O11i | 104.24 (8) | Ba2vi—O10—Ba3vi | 93.24 (8) |
O9ix—Ba4—O11i | 152.12 (8) | Ba2vi—O10—Ba4vi | 92.53 (8) |
O9viii—Ba4—O11 | 152.12 (8) | Ba2vi—O10—Ba5 | 85.52 (8) |
O9ix—Ba4—O11 | 104.24 (8) | Ba3vi—O10—Ba4vi | 84.22 (7) |
O9ix—Ba4—O15xiii | 123.37 (9) | Ba3vi—O10—Ba5 | 88.32 (8) |
O9viii—Ba4—O15xii | 123.37 (9) | Ba4vi—O10—Ba5 | 172.17 (10) |
O9viii—Ba4—O15xiii | 53.26 (9) | I7—O10—Ba2vi | 172.83 (15) |
O9ix—Ba4—O15xii | 53.26 (9) | I7—O10—Ba3vi | 93.56 (10) |
O10ix—Ba4—I7viii | 89.77 (5) | I7—O10—Ba4vi | 90.41 (10) |
O10ix—Ba4—I7vii | 31.13 (5) | I7—O10—Ba5 | 92.41 (11) |
O10viii—Ba4—I7vii | 89.77 (5) | Ba1xiv—O11—Ba1vii | 83.74 (7) |
O10viii—Ba4—I7viii | 31.13 (5) | Ba1vii—O11—Ba3ii | 99.37 (7) |
O10viii—Ba4—O10ix | 63.04 (10) | Ba1xiv—O11—Ba3ii | 171.81 (9) |
O11i—Ba4—I7vii | 158.97 (5) | Ba1xiv—O11—Ba4 | 91.24 (7) |
O11i—Ba4—I7viii | 91.89 (5) | Ba1xiv—O11—Ba5 | 90.09 (7) |
O11—Ba4—I7vii | 91.89 (5) | Ba4—O11—Ba1vii | 79.99 (7) |
O11—Ba4—I7viii | 158.97 (5) | Ba4—O11—Ba3ii | 81.91 (6) |
O11i—Ba4—O10ix | 154.47 (7) | Ba4—O11—Ba5 | 97.58 (7) |
O11—Ba4—O10viii | 154.47 (7) | Ba5—O11—Ba1vii | 173.30 (10) |
O11i—Ba4—O10viii | 108.94 (7) | Ba5—O11—Ba3ii | 86.40 (7) |
O11—Ba4—O10ix | 108.94 (7) | I6ii—O11—Ba1xiv | 96.78 (10) |
O11—Ba4—O11i | 67.08 (10) | I6ii—O11—Ba1vii | 91.52 (9) |
O11—Ba4—O15xiii | 128.10 (9) | I6ii—O11—Ba3ii | 90.73 (9) |
O11i—Ba4—O15xiii | 61.20 (9) | I6ii—O11—Ba4 | 167.64 (13) |
O11i—Ba4—O15xii | 128.10 (9) | I6ii—O11—Ba5 | 91.82 (10) |
O11—Ba4—O15xii | 61.20 (9) | Ba2—O12—Ba3 | 90.58 (11) |
O13—Ba4—I7vii | 102.72 (5) | Ba2—O12—Ba5viii | 86.42 (7) |
O13—Ba4—I7viii | 102.72 (5) | Ba2—O12—Ba5vii | 86.42 (7) |
O13—Ba4—O9ix | 133.19 (8) | Ba3—O12—Ba5viii | 93.34 (8) |
O13—Ba4—O9viii | 133.19 (8) | Ba3—O12—Ba5vii | 93.34 (8) |
O13—Ba4—O10ix | 83.85 (9) | Ba5viii—O12—Ba5vii | 170.24 (15) |
O13—Ba4—O10viii | 83.85 (9) | I6—O12—Ba2 | 168.4 (2) |
O13—Ba4—O11i | 70.94 (9) | I6—O12—Ba3 | 101.07 (15) |
O13—Ba4—O11 | 70.94 (9) | I6—O12—Ba5viii | 92.84 (7) |
O13—Ba4—O15xii | 88.24 (8) | I6—O12—Ba5vii | 92.84 (7) |
O13—Ba4—O15xiii | 88.24 (8) | Ba3vi—O13—Ba3ii | 176.94 (17) |
O14—Ba4—I7viii | 100.50 (5) | Ba4—O13—Ba3ii | 88.97 (8) |
O14—Ba4—I7vii | 100.50 (5) | Ba4—O13—Ba3vi | 88.97 (8) |
O14—Ba4—O9viii | 76.73 (8) | Ba4—O13—Ba5 | 104.54 (13) |
O14—Ba4—O9ix | 76.73 (8) | Ba5—O13—Ba3ii | 91.35 (9) |
O14—Ba4—O10ix | 129.20 (8) | Ba5—O13—Ba3vi | 91.35 (9) |
O14—Ba4—O10viii | 129.20 (8) | I7—O13—Ba3ii | 90.47 (7) |
O14—Ba4—O11 | 75.43 (9) | I7—O13—Ba3vi | 90.47 (7) |
O14—Ba4—O11i | 75.43 (9) | I7—O13—Ba4 | 155.4 (2) |
O14—Ba4—O13 | 139.37 (12) | I7—O13—Ba5 | 100.10 (16) |
O14—Ba4—O15xii | 95.13 (8) | Ba1xiv—O14—Ba1vii | 88.26 (7) |
O14—Ba4—O15xiii | 95.13 (8) | Ba1xiv—O14—Ba1viii | 88.26 (7) |
O15xiii—Ba4—I7viii | 30.93 (7) | Ba1viii—O14—Ba1vii | 171.78 (14) |
O15xii—Ba4—I7vii | 30.93 (7) | Ba4—O14—Ba1vii | 86.60 (7) |
O15xii—Ba4—I7viii | 139.69 (7) | Ba4—O14—Ba1xiv | 99.15 (12) |
O15xiii—Ba4—I7vii | 139.69 (7) | Ba4—O14—Ba1viii | 86.60 (7) |
O15xiii—Ba4—O10viii | 52.49 (9) | I6xx—O14—Ba1viii | 94.00 (7) |
O15xii—Ba4—O10viii | 115.52 (9) | I6xx—O14—Ba1vii | 94.00 (7) |
O15xiii—Ba4—O10ix | 115.52 (9) | I6xx—O14—Ba1xiv | 102.20 (15) |
O15xii—Ba4—O10ix | 52.49 (9) | I6xx—O14—Ba4 | 158.65 (19) |
O15xiii—Ba4—O15xii | 167.84 (15) | Ba1xiv—O15—Ba4xiii | 84.56 (8) |
O8ii—Ba5—I6ii | 89.25 (5) | Ba1xiv—O15—Ba4xii | 84.56 (8) |
O8xiv—Ba5—I6ii | 31.23 (5) | Ba3xx—O15—Ba1xiv | 127.86 (15) |
O8xv—Ba5—I6ii | 94.55 (5) | Ba3xx—O15—Ba4xii | 91.20 (8) |
O8iii—Ba5—I6ii | 134.22 (5) | Ba3xx—O15—Ba4xiii | 91.20 (8) |
O8xiv—Ba5—O8ii | 81.20 (8) | Ba4xiii—O15—Ba4xii | 167.84 (15) |
O8xiv—Ba5—O8iii | 109.88 (5) | I7xiv—O15—Ba1xiv | 108.24 (17) |
O8xv—Ba5—O8iii | 81.20 (8) | I7xiv—O15—Ba3xx | 123.91 (19) |
O8xv—Ba5—O8ii | 109.88 (5) | I7xiv—O15—Ba4xii | 94.27 (7) |
O8iii—Ba5—O8ii | 51.30 (9) | I7xiv—O15—Ba4xiii | 94.27 (7) |
O8xiv—Ba5—O8xv | 69.41 (10) | ||
Ba1xviii—I6—O12—Ba2 | 93.41 (9) | Ba5—I7—O9—Ba1 | −175.958 (13) |
Ba1xix—I6—O12—Ba2 | 180.000 (1) | Ba5—I7—O9—Ba2 | 109.30 (8) |
Ba1xvi—I6—O12—Ba2 | −93.41 (9) | Ba5—I7—O9—Ba3vi | −5.44 (11) |
Ba1xvi—I6—O12—Ba3 | 86.59 (9) | Ba5—I7—O9—Ba4vi | −97.06 (9) |
Ba1xviii—I6—O12—Ba3 | −86.59 (9) | Ba5—I7—O10—Ba3vi | 88.46 (9) |
Ba1xix—I6—O12—Ba3 | 0.000 (1) | Ba5—I7—O10—Ba4vi | 172.70 (11) |
Ba1xix—I6—O12—Ba5vii | −93.97 (8) | Ba5—I7—O13—Ba3ii | 91.45 (9) |
Ba1xviii—I6—O12—Ba5vii | 179.445 (14) | Ba5—I7—O13—Ba3vi | −91.45 (9) |
Ba1xvi—I6—O12—Ba5vii | −7.38 (17) | Ba5—I7—O13—Ba4 | 180.000 (1) |
Ba1xvi—I6—O12—Ba5viii | −179.445 (14) | O8xvi—I6—O12—Ba2 | −45.60 (8) |
Ba1xix—I6—O12—Ba5viii | 93.97 (8) | O8xvii—I6—O12—Ba2 | 45.60 (8) |
Ba1xviii—I6—O12—Ba5viii | 7.38 (17) | O8xvi—I6—O12—Ba3 | 134.40 (8) |
Ba2—I7—O9—Ba1 | 74.74 (8) | O8xvii—I6—O12—Ba3 | −134.40 (8) |
Ba2—I7—O9—Ba3vi | −114.74 (12) | O8xvi—I6—O12—Ba5viii | −131.63 (12) |
Ba2—I7—O9—Ba4vi | 153.64 (15) | O8xvii—I6—O12—Ba5viii | −40.43 (12) |
Ba2—I7—O10—Ba3vi | −21.39 (15) | O8xvi—I6—O12—Ba5vii | 40.43 (12) |
Ba2—I7—O10—Ba4vi | 62.85 (12) | O8xvii—I6—O12—Ba5vii | 131.63 (12) |
Ba2—I7—O10—Ba5 | −109.85 (8) | O9i—I7—O9—Ba1 | 52.50 (12) |
Ba2—I7—O13—Ba3ii | −88.55 (9) | O9i—I7—O9—Ba2 | −22.24 (16) |
Ba2—I7—O13—Ba3vi | 88.55 (9) | O9i—I7—O9—Ba3vi | −136.98 (6) |
Ba2—I7—O13—Ba4 | 0.0 | O9i—I7—O9—Ba4vi | 131.40 (6) |
Ba2—I7—O13—Ba5 | 180.000 (1) | O9—I7—O10—Ba3vi | −42.80 (11) |
Ba3—I6—O12—Ba2 | 180.000 (2) | O9—I7—O10—Ba4vi | 41.44 (10) |
Ba3—I6—O12—Ba5vii | −93.97 (8) | O9—I7—O10—Ba5 | −131.26 (10) |
Ba3—I6—O12—Ba5viii | 93.97 (8) | O9i—I7—O13—Ba3vi | 133.91 (12) |
Ba3vi—I7—O9—Ba1 | −170.52 (11) | O9—I7—O13—Ba3ii | −133.91 (12) |
Ba3ii—I7—O9—Ba1 | 94.75 (8) | O9—I7—O13—Ba3vi | 43.19 (12) |
Ba3ii—I7—O9—Ba2 | 20.00 (14) | O9i—I7—O13—Ba3ii | −43.19 (12) |
Ba3vi—I7—O9—Ba2 | 114.74 (12) | O9—I7—O13—Ba4 | −45.36 (8) |
Ba3ii—I7—O9—Ba3vi | −94.73 (8) | O9i—I7—O13—Ba4 | 45.36 (8) |
Ba3ii—I7—O9—Ba4vi | 173.643 (17) | O9i—I7—O13—Ba5 | −134.64 (8) |
Ba3vi—I7—O9—Ba4vi | −91.62 (9) | O9—I7—O13—Ba5 | 134.64 (8) |
Ba3ii—I7—O10—Ba3vi | 94.55 (9) | O10—I7—O9—Ba1 | −126.63 (10) |
Ba3ii—I7—O10—Ba4vi | 178.780 (19) | O10—I7—O9—Ba2 | 158.63 (12) |
Ba3vi—I7—O10—Ba4vi | 84.23 (8) | O10—I7—O9—Ba3vi | 43.89 (11) |
Ba3ii—I7—O10—Ba5 | 6.08 (12) | O10—I7—O9—Ba4vi | −47.73 (12) |
Ba3vi—I7—O10—Ba5 | −88.46 (9) | O10i—I7—O10—Ba3vi | 138.08 (6) |
Ba3vi—I7—O13—Ba3ii | −177.09 (17) | O10i—I7—O10—Ba4vi | −137.69 (7) |
Ba3ii—I7—O13—Ba3vi | 177.09 (17) | O10i—I7—O10—Ba5 | 49.61 (14) |
Ba3ii—I7—O13—Ba4 | 88.55 (9) | O10—I7—O13—Ba3vi | −45.89 (12) |
Ba3vi—I7—O13—Ba4 | −88.55 (9) | O10—I7—O13—Ba3ii | 137.02 (12) |
Ba3vi—I7—O13—Ba5 | 91.45 (9) | O10i—I7—O13—Ba3ii | 45.89 (12) |
Ba3ii—I7—O13—Ba5 | −91.45 (9) | O10i—I7—O13—Ba3vi | −137.02 (12) |
Ba4ii—I7—O9—Ba1 | 10.77 (10) | O10i—I7—O13—Ba4 | 134.44 (9) |
Ba4vi—I7—O9—Ba1 | −78.90 (8) | O10—I7—O13—Ba4 | −134.44 (9) |
Ba4vi—I7—O9—Ba2 | −153.64 (15) | O10—I7—O13—Ba5 | 45.56 (9) |
Ba4ii—I7—O9—Ba2 | −63.97 (11) | O10i—I7—O13—Ba5 | −45.56 (9) |
Ba4ii—I7—O9—Ba3vi | −178.708 (17) | O11vii—I6—O12—Ba2 | −134.11 (8) |
Ba4vi—I7—O9—Ba3vi | 91.62 (9) | O11x—I6—O12—Ba2 | 134.11 (8) |
Ba4ii—I7—O9—Ba4vi | 89.67 (8) | O11vii—I6—O12—Ba3 | 45.89 (8) |
Ba4ii—I7—O10—Ba3vi | −173.595 (18) | O11x—I6—O12—Ba3 | −45.89 (8) |
Ba4vi—I7—O10—Ba3vi | −84.23 (8) | O11vii—I6—O12—Ba5viii | 139.85 (11) |
Ba4ii—I7—O10—Ba4vi | −89.36 (9) | O11vii—I6—O12—Ba5vii | −48.08 (11) |
Ba4vi—I7—O10—Ba5 | −172.70 (11) | O11x—I6—O12—Ba5viii | 48.08 (11) |
Ba4ii—I7—O10—Ba5 | 97.94 (9) | O11x—I6—O12—Ba5vii | −139.85 (11) |
Ba4vi—I7—O13—Ba3vi | 4.55 (18) | O13—I7—O9—Ba1 | 143.25 (11) |
Ba4vi—I7—O13—Ba3ii | −172.541 (16) | O13—I7—O9—Ba2 | 68.51 (12) |
Ba4ii—I7—O13—Ba3ii | −4.55 (18) | O13—I7—O9—Ba3vi | −46.23 (11) |
Ba4ii—I7—O13—Ba3vi | 172.541 (16) | O13—I7—O9—Ba4vi | −137.85 (12) |
Ba4vi—I7—O13—Ba4 | −83.99 (9) | O13—I7—O10—Ba3vi | 47.94 (12) |
Ba4ii—I7—O13—Ba4 | 83.99 (9) | O13—I7—O10—Ba4vi | 132.17 (11) |
Ba4ii—I7—O13—Ba5 | −96.01 (9) | O13—I7—O10—Ba5 | −40.52 (11) |
Ba4vi—I7—O13—Ba5 | 96.01 (9) | O15iv—I7—O9—Ba1 | −35.05 (10) |
Ba5vii—I6—O12—Ba2 | −86.03 (8) | O15iv—I7—O9—Ba2 | −109.79 (12) |
Ba5viii—I6—O12—Ba2 | 86.03 (8) | O15iv—I7—O9—Ba3vi | 135.47 (11) |
Ba5viii—I6—O12—Ba3 | −93.97 (8) | O15iv—I7—O9—Ba4vi | 43.85 (11) |
Ba5vii—I6—O12—Ba3 | 93.97 (8) | O15iv—I7—O10—Ba3vi | −130.35 (11) |
Ba5viii—I6—O12—Ba5vii | 172.07 (17) | O15iv—I7—O10—Ba4vi | −46.12 (10) |
Ba5vii—I6—O12—Ba5viii | −172.07 (17) | O15iv—I7—O10—Ba5 | 141.19 (10) |
Symmetry codes: (i) x, −y+1/2, z; (ii) −x+1/2, −y+1, z−1/2; (iii) −x+1/2, y−1/2, z−1/2; (iv) x−1/2, y, −z+1/2; (v) x−1/2, −y+1/2, −z+1/2; (vi) −x+1/2, −y, z−1/2; (vii) −x+1/2, −y+1, z+1/2; (viii) −x+1/2, −y, z+1/2; (ix) −x+1/2, y+1/2, z+1/2; (x) −x+1/2, y−1/2, z+1/2; (xi) x−1/2, y, −z+3/2; (xii) −x+1, −y+1, −z+1; (xiii) −x+1, −y, −z+1; (xiv) x+1/2, y, −z+1/2; (xv) x+1/2, −y+1/2, −z+1/2; (xvi) −x, −y+1, −z+1; (xvii) −x, y−1/2, −z+1; (xviii) −x, −y, −z+1; (xix) x, y, z+1; (xx) x+1/2, y, −z+3/2. |
Ba5I2O12 | Dx = 6.132 Mg m−3 |
Mr = 1132.50 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, Pnma | Cell parameters from 13815 reflections |
a = 19.7361 (3) Å | θ = 1.9–36.2° |
b = 5.8779 (1) Å | µ = 20.90 mm−1 |
c = 10.5749 (1) Å | T = 80 K |
V = 1226.76 (3) Å3 | Prism, brown |
Z = 4 | 0.22 × 0.12 × 0.08 mm |
F(000) = 1928 |
XtaLAB Synergy-I with HyPix3000 diffractometer | 2462 reflections with I > 2σ(I) |
Detector resolution: 10.0000 pixels mm-1 | Rint = 0.033 |
ω scans | θmax = 33.1°, θmin = 2.1° |
Absorption correction: gaussian (CrysAlisPro; Rigaku OD, 2020) | h = −27→30 |
Tmin = 0.150, Tmax = 0.750 | k = −8→9 |
16187 measured reflections | l = −16→14 |
2529 independent reflections |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0092P)2 + 7.6239P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.022 | (Δ/σ)max = 0.001 |
wR(F2) = 0.043 | Δρmax = 1.90 e Å−3 |
S = 1.25 | Δρmin = −1.60 e Å−3 |
2529 reflections | Extinction correction: SHELXL2018/3 (Sheldrick 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
104 parameters | Extinction coefficient: 0.00060 (2) |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
Ba1 | 0.04800 (2) | 0.250000 | 0.08951 (3) | 0.00409 (6) | |
Ba2 | 0.14082 (2) | 0.250000 | 0.38331 (3) | 0.00342 (6) | |
Ba3 | 0.19966 (2) | 0.250000 | 0.74015 (3) | 0.00461 (6) | |
Ba4 | 0.34267 (2) | 0.250000 | 0.47535 (3) | 0.00355 (6) | |
Ba5 | 0.42748 (2) | 0.250000 | 0.08947 (3) | 0.00448 (6) | |
I6 | 0.01359 (2) | 0.250000 | 0.74889 (3) | 0.00249 (6) | |
I7 | 0.23871 (2) | 0.250000 | 0.10166 (3) | 0.00307 (6) | |
O8 | 0.03691 (13) | 0.5213 (4) | 0.3330 (2) | 0.0056 (5) | |
O9 | 0.18812 (14) | 0.0229 (5) | 0.1838 (2) | 0.0074 (5) | |
O10 | 0.28798 (14) | 0.0228 (5) | 0.0181 (3) | 0.0083 (5) | |
O11 | 0.43517 (13) | 0.5187 (5) | 0.3288 (3) | 0.0067 (5) | |
O12 | 0.07588 (19) | 0.250000 | 0.6120 (4) | 0.0062 (7) | |
O13 | 0.3025 (2) | 0.250000 | 0.2342 (4) | 0.0079 (7) | |
O14 | 0.45602 (18) | 0.250000 | 0.6070 (3) | 0.0048 (6) | |
O15 | 0.67265 (19) | 0.250000 | 0.5245 (4) | 0.0081 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba1 | 0.00457 (12) | 0.00427 (12) | 0.00343 (11) | 0.000 | 0.00003 (9) | 0.000 |
Ba2 | 0.00324 (11) | 0.00415 (12) | 0.00288 (11) | 0.000 | −0.00054 (9) | 0.000 |
Ba3 | 0.00566 (12) | 0.00425 (12) | 0.00394 (12) | 0.000 | 0.00160 (9) | 0.000 |
Ba4 | 0.00339 (11) | 0.00438 (12) | 0.00288 (11) | 0.000 | −0.00051 (9) | 0.000 |
Ba5 | 0.00447 (12) | 0.00409 (12) | 0.00487 (12) | 0.000 | −0.00101 (9) | 0.000 |
I6 | 0.00238 (12) | 0.00310 (13) | 0.00198 (12) | 0.000 | 0.00006 (9) | 0.000 |
I7 | 0.00310 (12) | 0.00381 (13) | 0.00229 (12) | 0.000 | 0.00011 (10) | 0.000 |
O8 | 0.0048 (10) | 0.0055 (12) | 0.0065 (11) | 0.0025 (9) | −0.0006 (9) | 0.0025 (9) |
O9 | 0.0106 (12) | 0.0054 (12) | 0.0063 (11) | −0.0019 (10) | 0.0028 (9) | 0.0004 (9) |
O10 | 0.0112 (12) | 0.0053 (12) | 0.0084 (11) | 0.0030 (10) | 0.0031 (10) | −0.0012 (9) |
O11 | 0.0065 (11) | 0.0059 (11) | 0.0077 (11) | −0.0022 (9) | 0.0013 (9) | 0.0025 (9) |
O12 | 0.0051 (15) | 0.0077 (17) | 0.0056 (15) | 0.000 | 0.0047 (13) | 0.000 |
O13 | 0.0104 (17) | 0.0101 (17) | 0.0033 (15) | 0.000 | −0.0040 (13) | 0.000 |
O14 | 0.0044 (14) | 0.0063 (16) | 0.0038 (15) | 0.000 | −0.0009 (12) | 0.000 |
O15 | 0.0065 (15) | 0.0112 (18) | 0.0066 (16) | 0.000 | 0.0015 (13) | 0.000 |
Ba1—O8 | 3.037 (3) | Ba4—I7viii | 3.6057 (2) |
Ba1—O8i | 3.037 (3) | Ba4—O9ix | 2.793 (3) |
Ba1—O9 | 3.229 (3) | Ba4—O9viii | 2.793 (3) |
Ba1—O9i | 3.229 (3) | Ba4—O10ix | 3.070 (3) |
Ba1—O11ii | 3.092 (3) | Ba4—O10viii | 3.070 (3) |
Ba1—O11iii | 3.092 (3) | Ba4—O11i | 2.869 (3) |
Ba1—O11iv | 2.864 (3) | Ba4—O11 | 2.869 (3) |
Ba1—O11v | 2.864 (3) | Ba4—O13 | 2.670 (4) |
Ba1—O14ii | 2.9458 (3) | Ba4—O14 | 2.635 (4) |
Ba1—O14vi | 2.9458 (3) | Ba4—O15xii | 2.9545 (4) |
Ba1—O14iv | 2.759 (4) | Ba4—O15xiii | 2.9545 (4) |
Ba1—O15iv | 2.740 (4) | Ba5—I6ii | 3.5822 (2) |
Ba2—Ba3 | 3.9482 (4) | Ba5—O8ii | 3.107 (3) |
Ba2—Ba5vii | 3.8997 (3) | Ba5—O8xiv | 2.807 (3) |
Ba2—Ba5viii | 3.8997 (3) | Ba5—O8xv | 2.807 (3) |
Ba2—I7 | 3.5501 (4) | Ba5—O8iii | 3.107 (3) |
Ba2—O8i | 2.652 (3) | Ba5—O10 | 3.152 (3) |
Ba2—O8 | 2.652 (3) | Ba5—O10i | 3.152 (3) |
Ba2—O9i | 2.665 (3) | Ba5—O11i | 2.987 (3) |
Ba2—O9 | 2.665 (3) | Ba5—O11 | 2.987 (3) |
Ba2—O10viii | 2.565 (3) | Ba5—O12vi | 2.9494 (3) |
Ba2—O10ix | 2.565 (3) | Ba5—O12ii | 2.9494 (3) |
Ba2—O12 | 2.737 (4) | Ba5—O13 | 2.903 (4) |
Ba3—I7viii | 3.5016 (2) | I6—O8xvi | 1.884 (3) |
Ba3—I7vii | 3.5016 (2) | I6—O8xvii | 1.884 (3) |
Ba3—O9viii | 2.799 (3) | I6—O11vii | 1.893 (3) |
Ba3—O9ix | 2.799 (3) | I6—O11x | 1.893 (3) |
Ba3—O10ix | 2.854 (3) | I6—O12 | 1.899 (4) |
Ba3—O10viii | 2.854 (3) | I6—O14xi | 1.901 (4) |
Ba3—O11vii | 3.132 (3) | I7—O9i | 1.880 (3) |
Ba3—O11x | 3.132 (3) | I7—O9 | 1.880 (3) |
Ba3—O12 | 2.794 (4) | I7—O10 | 1.873 (3) |
Ba3—O13vii | 2.9399 (1) | I7—O10i | 1.873 (3) |
Ba3—O13viii | 2.9399 (1) | I7—O13 | 1.884 (4) |
Ba3—O15xi | 2.545 (4) | I7—O15iv | 1.866 (4) |
Ba4—I7vii | 3.6057 (2) | ||
O8i—Ba1—O8 | 63.36 (10) | O8iii—Ba5—O10i | 99.90 (7) |
O8i—Ba1—O9i | 90.97 (7) | O8xv—Ba5—O10i | 169.34 (7) |
O8—Ba1—O9i | 65.33 (7) | O8ii—Ba5—O10i | 78.78 (7) |
O8i—Ba1—O9 | 65.33 (7) | O8xiv—Ba5—O10i | 120.09 (7) |
O8—Ba1—O9 | 90.97 (7) | O8iii—Ba5—O10 | 78.77 (7) |
O8i—Ba1—O11iii | 122.21 (7) | O8ii—Ba5—O10 | 99.90 (7) |
O8—Ba1—O11iii | 174.14 (7) | O8xv—Ba5—O10 | 120.09 (7) |
O8i—Ba1—O11ii | 174.14 (7) | O8xiv—Ba5—O10 | 169.35 (7) |
O8—Ba1—O11ii | 122.21 (7) | O8xiv—Ba5—O11i | 90.80 (8) |
O9i—Ba1—O9 | 48.85 (10) | O8xv—Ba5—O11 | 90.80 (7) |
O11v—Ba1—O8i | 53.02 (7) | O8xv—Ba5—O11i | 54.06 (7) |
O11iv—Ba1—O8i | 88.73 (7) | O8xiv—Ba5—O11 | 54.06 (7) |
O11v—Ba1—O8 | 88.73 (7) | O8xiv—Ba5—O12ii | 55.08 (9) |
O11iv—Ba1—O8 | 53.02 (7) | O8xv—Ba5—O12vi | 55.08 (9) |
O11v—Ba1—O9i | 143.22 (7) | O8xv—Ba5—O12ii | 124.04 (9) |
O11v—Ba1—O9 | 110.17 (7) | O8xiv—Ba5—O12vi | 124.04 (9) |
O11iii—Ba1—O9 | 90.10 (7) | O8xv—Ba5—O13 | 119.99 (8) |
O11iv—Ba1—O9i | 110.17 (7) | O8xiv—Ba5—O13 | 119.99 (8) |
O11iv—Ba1—O9 | 143.22 (7) | O10—Ba5—I6ii | 138.07 (5) |
O11iii—Ba1—O9i | 111.43 (7) | O10i—Ba5—I6ii | 92.79 (5) |
O11ii—Ba1—O9 | 111.43 (7) | O10—Ba5—O10i | 50.13 (10) |
O11ii—Ba1—O9i | 90.10 (7) | O11—Ba5—I6ii | 31.89 (5) |
O11iii—Ba1—O11ii | 52.17 (10) | O11i—Ba5—I6ii | 91.07 (5) |
O11v—Ba1—O11iv | 66.95 (10) | O11i—Ba5—O8ii | 163.07 (7) |
O11v—Ba1—O11ii | 126.52 (4) | O11—Ba5—O8ii | 119.95 (7) |
O11v—Ba1—O11iii | 96.32 (7) | O11—Ba5—O8iii | 163.07 (7) |
O11iv—Ba1—O11iii | 126.52 (4) | O11i—Ba5—O8iii | 119.95 (7) |
O11iv—Ba1—O11ii | 96.32 (7) | O11—Ba5—O10i | 91.33 (7) |
O11iv—Ba1—O14ii | 53.83 (9) | O11i—Ba5—O10i | 118.12 (7) |
O11v—Ba1—O14ii | 120.69 (9) | O11—Ba5—O10 | 118.12 (7) |
O11v—Ba1—O14vi | 53.83 (9) | O11i—Ba5—O10 | 91.33 (7) |
O11iv—Ba1—O14vi | 120.69 (9) | O11—Ba5—O11i | 63.85 (10) |
O14iv—Ba1—O8 | 126.24 (7) | O12ii—Ba5—I6ii | 31.97 (7) |
O14vi—Ba1—O8 | 117.95 (9) | O12vi—Ba5—I6ii | 141.89 (7) |
O14ii—Ba1—O8 | 54.61 (9) | O12ii—Ba5—O8ii | 69.18 (9) |
O14ii—Ba1—O8i | 117.95 (9) | O12vi—Ba5—O8ii | 120.45 (9) |
O14vi—Ba1—O8i | 54.61 (9) | O12vi—Ba5—O8iii | 69.18 (9) |
O14iv—Ba1—O8i | 126.24 (7) | O12ii—Ba5—O8iii | 120.45 (9) |
O14iv—Ba1—O9 | 142.76 (7) | O12vi—Ba5—O10i | 114.95 (9) |
O14ii—Ba1—O9i | 65.87 (9) | O12ii—Ba5—O10i | 65.01 (9) |
O14iv—Ba1—O9i | 142.76 (7) | O12ii—Ba5—O10 | 114.95 (9) |
O14ii—Ba1—O9 | 114.60 (9) | O12vi—Ba5—O10 | 65.01 (9) |
O14vi—Ba1—O9 | 65.87 (9) | O12vi—Ba5—O11i | 53.54 (9) |
O14vi—Ba1—O9i | 114.60 (9) | O12ii—Ba5—O11 | 53.54 (9) |
O14iv—Ba1—O11iv | 73.48 (8) | O12vi—Ba5—O11 | 117.36 (9) |
O14iv—Ba1—O11v | 73.48 (8) | O12ii—Ba5—O11i | 117.36 (9) |
O14vi—Ba1—O11ii | 119.83 (9) | O12ii—Ba5—O12vi | 170.37 (15) |
O14iv—Ba1—O11iii | 53.07 (8) | O13—Ba5—I6ii | 91.59 (4) |
O14ii—Ba1—O11ii | 67.68 (9) | O13—Ba5—O8iii | 130.72 (8) |
O14ii—Ba1—O11iii | 119.83 (9) | O13—Ba5—O8ii | 130.72 (8) |
O14iv—Ba1—O11ii | 53.07 (8) | O13—Ba5—O10 | 51.97 (8) |
O14vi—Ba1—O11iii | 67.68 (9) | O13—Ba5—O10i | 51.97 (8) |
O14iv—Ba1—O14ii | 91.69 (7) | O13—Ba5—O11i | 66.20 (8) |
O14iv—Ba1—O14vi | 91.69 (7) | O13—Ba5—O11 | 66.20 (8) |
O14ii—Ba1—O14vi | 172.17 (14) | O13—Ba5—O12ii | 86.46 (8) |
O15iv—Ba1—O8i | 115.98 (8) | O13—Ba5—O12vi | 86.46 (8) |
O15iv—Ba1—O8 | 115.98 (8) | Ba1xvi—I6—Ba1xviii | 108.979 (11) |
O15iv—Ba1—O9i | 50.72 (8) | Ba1xvi—I6—Ba1xix | 66.249 (7) |
O15iv—Ba1—O9 | 50.72 (8) | Ba1xviii—I6—Ba1xix | 66.249 (7) |
O15iv—Ba1—O11ii | 60.73 (8) | Ba1xvi—I6—Ba3 | 110.393 (7) |
O15iv—Ba1—O11v | 146.21 (5) | Ba1xix—I6—Ba3 | 80.763 (9) |
O15iv—Ba1—O11iv | 146.21 (5) | Ba1xviii—I6—Ba3 | 110.393 (7) |
O15iv—Ba1—O11iii | 60.73 (8) | Ba5viii—I6—Ba1xvi | 179.206 (10) |
O15iv—Ba1—O14iv | 105.02 (11) | Ba5vii—I6—Ba1xviii | 179.206 (10) |
O15iv—Ba1—O14ii | 92.97 (7) | Ba5viii—I6—Ba1xviii | 70.380 (5) |
O15iv—Ba1—O14vi | 92.97 (7) | Ba5viii—I6—Ba1xix | 113.722 (7) |
Ba1—Ba2—Ba3 | 166.582 (11) | Ba5vii—I6—Ba1xix | 113.722 (7) |
Ba1—Ba2—Ba5vii | 107.819 (7) | Ba5vii—I6—Ba1xvi | 70.380 (5) |
Ba1—Ba2—Ba5viii | 107.819 (7) | Ba5viii—I6—Ba3 | 70.341 (7) |
Ba5viii—Ba2—Ba3 | 64.364 (6) | Ba5vii—I6—Ba3 | 70.341 (7) |
Ba5vii—Ba2—Ba3 | 64.364 (6) | Ba5viii—I6—Ba5vii | 110.256 (11) |
Ba5vii—Ba2—Ba5viii | 97.813 (9) | O8xvi—I6—Ba1xviii | 128.33 (8) |
I7—Ba2—Ba1 | 63.494 (8) | O8xvi—I6—Ba1xix | 123.35 (8) |
I7—Ba2—Ba3 | 129.924 (10) | O8xvii—I6—Ba1xviii | 57.24 (8) |
I7—Ba2—Ba5vii | 131.082 (5) | O8xvii—I6—Ba1xix | 123.35 (8) |
I7—Ba2—Ba5viii | 131.082 (5) | O8xvii—I6—Ba1xvi | 128.33 (8) |
O8i—Ba2—Ba1 | 55.56 (6) | O8xvi—I6—Ba1xvi | 57.24 (8) |
O8—Ba2—Ba1 | 55.56 (6) | O8xvi—I6—Ba3 | 121.15 (8) |
O8—Ba2—Ba3 | 114.78 (6) | O8xvii—I6—Ba3 | 121.15 (8) |
O8i—Ba2—Ba3 | 114.78 (6) | O8xvi—I6—Ba5vii | 50.96 (8) |
O8i—Ba2—Ba5vii | 107.34 (6) | O8xvii—I6—Ba5vii | 122.73 (8) |
O8i—Ba2—Ba5viii | 52.52 (6) | O8xvii—I6—Ba5viii | 50.96 (8) |
O8—Ba2—Ba5viii | 107.34 (6) | O8xvi—I6—Ba5viii | 122.73 (8) |
O8—Ba2—Ba5vii | 52.52 (6) | O8xvii—I6—O8xvi | 91.01 (16) |
O8i—Ba2—I7 | 104.63 (6) | O8xvi—I6—O11vii | 88.60 (12) |
O8—Ba2—I7 | 104.63 (6) | O8xvii—I6—O11vii | 179.13 (12) |
O8i—Ba2—O8 | 73.95 (11) | O8xvii—I6—O11x | 88.60 (12) |
O8i—Ba2—O9i | 114.42 (8) | O8xvi—I6—O11x | 179.13 (12) |
O8—Ba2—O9i | 79.10 (8) | O8xvii—I6—O12 | 89.54 (11) |
O8i—Ba2—O9 | 79.10 (8) | O8xvi—I6—O12 | 89.54 (11) |
O8—Ba2—O9 | 114.42 (8) | O8xvii—I6—O14xi | 93.01 (11) |
O8i—Ba2—O12 | 79.34 (8) | O8xvi—I6—O14xi | 93.01 (11) |
O8—Ba2—O12 | 79.34 (8) | O11vii—I6—Ba1xix | 57.49 (8) |
O9i—Ba2—Ba1 | 59.74 (6) | O11x—I6—Ba1xviii | 51.98 (8) |
O9—Ba2—Ba1 | 59.74 (6) | O11x—I6—Ba1xvi | 123.58 (8) |
O9i—Ba2—Ba3 | 130.80 (6) | O11vii—I6—Ba1xviii | 123.58 (8) |
O9—Ba2—Ba3 | 130.80 (6) | O11vii—I6—Ba1xvi | 51.98 (8) |
O9i—Ba2—Ba5viii | 160.23 (6) | O11x—I6—Ba1xix | 57.49 (8) |
O9—Ba2—Ba5vii | 160.23 (6) | O11x—I6—Ba3 | 58.48 (8) |
O9i—Ba2—Ba5vii | 100.72 (6) | O11vii—I6—Ba3 | 58.48 (8) |
O9—Ba2—Ba5viii | 100.72 (6) | O11vii—I6—Ba5viii | 128.73 (8) |
O9i—Ba2—I7 | 31.28 (6) | O11vii—I6—Ba5vii | 56.46 (8) |
O9—Ba2—I7 | 31.28 (6) | O11x—I6—Ba5vii | 128.73 (8) |
O9i—Ba2—O9 | 60.12 (11) | O11x—I6—Ba5viii | 56.46 (8) |
O9i—Ba2—O12 | 149.69 (6) | O11vii—I6—O11x | 91.78 (16) |
O9—Ba2—O12 | 149.69 (6) | O11x—I6—O12 | 89.67 (11) |
O10ix—Ba2—Ba1 | 139.20 (6) | O11vii—I6—O12 | 89.67 (12) |
O10viii—Ba2—Ba1 | 139.20 (6) | O11x—I6—O14xi | 87.79 (11) |
O10viii—Ba2—Ba3 | 46.18 (6) | O11vii—I6—O14xi | 87.79 (11) |
O10ix—Ba2—Ba3 | 46.18 (6) | O12—I6—Ba1xvi | 125.360 (9) |
O10ix—Ba2—Ba5viii | 110.48 (6) | O12—I6—Ba1xix | 128.98 (12) |
O10viii—Ba2—Ba5vii | 110.48 (6) | O12—I6—Ba1xviii | 125.360 (9) |
O10viii—Ba2—Ba5viii | 53.66 (6) | O12—I6—Ba3 | 48.21 (12) |
O10ix—Ba2—Ba5vii | 53.66 (6) | O12—I6—Ba5viii | 55.328 (10) |
O10ix—Ba2—I7 | 99.68 (6) | O12—I6—Ba5vii | 55.328 (10) |
O10viii—Ba2—I7 | 99.68 (6) | O12—I6—O14xi | 176.36 (16) |
O10viii—Ba2—O8i | 99.15 (9) | O14xi—I6—Ba1xviii | 54.500 (6) |
O10viii—Ba2—O8 | 155.67 (8) | O14xi—I6—Ba1xix | 47.38 (11) |
O10ix—Ba2—O8 | 99.15 (9) | O14xi—I6—Ba1xvi | 54.500 (6) |
O10ix—Ba2—O8i | 155.67 (8) | O14xi—I6—Ba3 | 128.15 (11) |
O10viii—Ba2—O9i | 124.14 (9) | O14xi—I6—Ba5viii | 124.845 (7) |
O10ix—Ba2—O9i | 86.26 (9) | O14xi—I6—Ba5vii | 124.845 (6) |
O10viii—Ba2—O9 | 86.26 (9) | Ba2—I7—Ba4vi | 93.922 (8) |
O10ix—Ba2—O9 | 124.14 (9) | Ba2—I7—Ba4ii | 93.922 (8) |
O10ix—Ba2—O10viii | 77.40 (12) | Ba2—I7—Ba5 | 124.951 (11) |
O10ix—Ba2—O12 | 76.43 (9) | Ba3vi—I7—Ba2 | 80.685 (8) |
O10viii—Ba2—O12 | 76.43 (9) | Ba3ii—I7—Ba2 | 80.685 (8) |
O12—Ba2—Ba1 | 121.56 (8) | Ba3ii—I7—Ba3vi | 114.135 (12) |
O12—Ba2—Ba3 | 45.03 (8) | Ba3vi—I7—Ba4ii | 173.593 (12) |
O12—Ba2—Ba5vii | 49.017 (7) | Ba3ii—I7—Ba4vi | 173.593 (12) |
O12—Ba2—Ba5viii | 49.017 (7) | Ba3ii—I7—Ba4ii | 68.009 (6) |
O12—Ba2—I7 | 174.95 (8) | Ba3vi—I7—Ba4vi | 68.009 (6) |
I7viii—Ba3—I7vii | 114.134 (12) | Ba3vi—I7—Ba5 | 70.569 (7) |
O9viii—Ba3—I7viii | 32.34 (5) | Ba3ii—I7—Ba5 | 70.569 (7) |
O9ix—Ba3—I7viii | 96.73 (6) | Ba4vi—I7—Ba4ii | 109.191 (11) |
O9viii—Ba3—I7vii | 96.73 (6) | Ba4ii—I7—Ba5 | 115.616 (7) |
O9ix—Ba3—I7vii | 32.34 (5) | Ba4vi—I7—Ba5 | 115.616 (7) |
O9ix—Ba3—O9viii | 69.93 (11) | O9—I7—Ba2 | 47.41 (8) |
O9ix—Ba3—O10ix | 55.61 (8) | O9i—I7—Ba2 | 47.41 (8) |
O9viii—Ba3—O10viii | 55.61 (8) | O9—I7—Ba3ii | 125.96 (8) |
O9ix—Ba3—O10viii | 94.55 (8) | O9i—I7—Ba3vi | 125.96 (8) |
O9viii—Ba3—O10ix | 94.55 (8) | O9—I7—Ba3vi | 52.78 (8) |
O9viii—Ba3—O11x | 119.17 (7) | O9i—I7—Ba3ii | 52.78 (8) |
O9ix—Ba3—O11x | 170.03 (8) | O9—I7—Ba4ii | 120.90 (8) |
O9ix—Ba3—O11vii | 119.17 (7) | O9—I7—Ba4vi | 49.90 (8) |
O9viii—Ba3—O11vii | 170.03 (8) | O9i—I7—Ba4ii | 49.90 (8) |
O9ix—Ba3—O13vii | 55.53 (9) | O9i—I7—Ba4vi | 120.90 (9) |
O9viii—Ba3—O13vii | 125.44 (10) | O9i—I7—Ba5 | 123.14 (8) |
O9ix—Ba3—O13viii | 125.44 (10) | O9—I7—Ba5 | 123.14 (8) |
O9viii—Ba3—O13viii | 55.53 (9) | O9—I7—O9i | 90.50 (16) |
O10viii—Ba3—I7vii | 95.62 (6) | O9—I7—O13 | 90.63 (12) |
O10ix—Ba3—I7viii | 95.62 (6) | O9i—I7—O13 | 90.63 (12) |
O10viii—Ba3—I7viii | 32.28 (5) | O10i—I7—Ba2 | 132.70 (8) |
O10ix—Ba3—I7vii | 32.28 (5) | O10—I7—Ba2 | 132.70 (8) |
O10viii—Ba3—O10ix | 68.38 (11) | O10i—I7—Ba3vi | 127.97 (9) |
O10ix—Ba3—O11x | 124.25 (7) | O10—I7—Ba3ii | 127.97 (9) |
O10ix—Ba3—O11vii | 94.30 (7) | O10i—I7—Ba3ii | 54.46 (8) |
O10viii—Ba3—O11x | 94.30 (7) | O10—I7—Ba3vi | 54.46 (8) |
O10viii—Ba3—O11vii | 124.25 (7) | O10i—I7—Ba4ii | 58.37 (9) |
O10viii—Ba3—O13vii | 123.06 (9) | O10—I7—Ba4vi | 58.37 (9) |
O10ix—Ba3—O13vii | 54.68 (9) | O10—I7—Ba4ii | 129.60 (8) |
O10viii—Ba3—O13viii | 54.68 (9) | O10i—I7—Ba4vi | 129.60 (8) |
O10ix—Ba3—O13viii | 123.06 (9) | O10—I7—Ba5 | 57.65 (9) |
O11vii—Ba3—I7viii | 141.69 (5) | O10i—I7—Ba5 | 57.65 (9) |
O11vii—Ba3—I7vii | 93.21 (5) | O10i—I7—O9i | 89.28 (12) |
O11x—Ba3—I7vii | 141.69 (5) | O10—I7—O9i | 179.11 (12) |
O11x—Ba3—I7viii | 93.21 (5) | O10—I7—O9 | 89.28 (12) |
O11x—Ba3—O11vii | 51.45 (10) | O10i—I7—O9 | 179.11 (12) |
O12—Ba3—I7vii | 95.79 (4) | O10i—I7—O10 | 90.92 (17) |
O12—Ba3—I7viii | 95.79 (4) | O10i—I7—O13 | 90.23 (12) |
O12—Ba3—O9ix | 126.07 (7) | O10—I7—O13 | 90.23 (12) |
O12—Ba3—O9viii | 126.07 (7) | O13—I7—Ba2 | 74.90 (12) |
O12—Ba3—O10ix | 71.08 (8) | O13—I7—Ba3ii | 57.095 (7) |
O12—Ba3—O10viii | 71.08 (8) | O13—I7—Ba3vi | 57.095 (7) |
O12—Ba3—O11vii | 53.28 (8) | O13—I7—Ba4ii | 124.977 (14) |
O12—Ba3—O11x | 53.28 (8) | O13—I7—Ba4vi | 124.977 (14) |
O12—Ba3—O13viii | 88.68 (8) | O13—I7—Ba5 | 50.05 (12) |
O12—Ba3—O13vii | 88.68 (8) | O15iv—I7—Ba2 | 102.70 (12) |
O13vii—Ba3—I7viii | 146.63 (7) | O15iv—I7—Ba3vi | 122.812 (9) |
O13vii—Ba3—I7vii | 32.55 (7) | O15iv—I7—Ba3ii | 122.812 (9) |
O13viii—Ba3—I7viii | 32.55 (7) | O15iv—I7—Ba4ii | 54.813 (10) |
O13viii—Ba3—I7vii | 146.63 (7) | O15iv—I7—Ba4vi | 54.813 (10) |
O13viii—Ba3—O11x | 63.90 (9) | O15iv—I7—Ba5 | 132.35 (12) |
O13vii—Ba3—O11x | 115.34 (9) | O15iv—I7—O9i | 87.68 (12) |
O13vii—Ba3—O11vii | 63.90 (9) | O15iv—I7—O9 | 87.68 (12) |
O13viii—Ba3—O11vii | 115.34 (9) | O15iv—I7—O10 | 91.45 (12) |
O13viii—Ba3—O13vii | 177.04 (16) | O15iv—I7—O10i | 91.45 (12) |
O15xi—Ba3—I7vii | 118.80 (3) | O15iv—I7—O13 | 177.60 (17) |
O15xi—Ba3—I7viii | 118.80 (3) | Ba1—O8—Ba5vii | 161.98 (9) |
O15xi—Ba3—O9viii | 111.96 (9) | Ba2—O8—Ba1 | 78.37 (7) |
O15xi—Ba3—O9ix | 111.96 (9) | Ba2—O8—Ba5iv | 101.23 (8) |
O15xi—Ba3—O10ix | 145.32 (6) | Ba2—O8—Ba5vii | 84.85 (7) |
O15xi—Ba3—O10viii | 145.32 (6) | Ba5iv—O8—Ba1 | 90.26 (7) |
O15xi—Ba3—O11x | 61.92 (9) | Ba5iv—O8—Ba5vii | 99.50 (8) |
O15xi—Ba3—O11vii | 61.92 (9) | I6xvi—O8—Ba1 | 91.31 (9) |
O15xi—Ba3—O12 | 106.92 (11) | I6xvi—O8—Ba2 | 158.48 (13) |
O15xi—Ba3—O13viii | 91.02 (7) | I6xvi—O8—Ba5iv | 97.62 (10) |
O15xi—Ba3—O13vii | 91.02 (7) | I6xvi—O8—Ba5vii | 102.26 (10) |
I7viii—Ba4—I7vii | 109.190 (11) | Ba2—O9—Ba1 | 74.77 (7) |
O9viii—Ba4—I7viii | 30.98 (5) | Ba2—O9—Ba3vi | 113.32 (9) |
O9ix—Ba4—I7vii | 30.98 (5) | Ba2—O9—Ba4vi | 146.73 (11) |
O9ix—Ba4—I7viii | 94.51 (6) | Ba3vi—O9—Ba1 | 168.67 (10) |
O9viii—Ba4—I7vii | 94.51 (6) | Ba4vi—O9—Ba1 | 78.89 (7) |
O9ix—Ba4—O9viii | 70.09 (11) | Ba4vi—O9—Ba3vi | 90.63 (8) |
O9viii—Ba4—O10viii | 53.21 (7) | I7—O9—Ba1 | 91.06 (10) |
O9ix—Ba4—O10viii | 90.05 (8) | I7—O9—Ba2 | 101.31 (11) |
O9ix—Ba4—O10ix | 53.21 (7) | I7—O9—Ba3vi | 94.88 (10) |
O9viii—Ba4—O10ix | 90.05 (8) | I7—O9—Ba4vi | 99.12 (10) |
O9viii—Ba4—O11i | 104.40 (8) | Ba2vi—O10—Ba3vi | 93.39 (8) |
O9ix—Ba4—O11i | 151.76 (8) | Ba2vi—O10—Ba4vi | 92.96 (8) |
O9viii—Ba4—O11 | 151.76 (8) | Ba2vi—O10—Ba5 | 85.38 (7) |
O9ix—Ba4—O11 | 104.40 (8) | Ba3vi—O10—Ba4vi | 84.23 (7) |
O9ix—Ba4—O15xiii | 123.27 (9) | Ba3vi—O10—Ba5 | 88.08 (7) |
O9viii—Ba4—O15xii | 123.27 (9) | Ba4vi—O10—Ba5 | 172.02 (10) |
O9viii—Ba4—O15xiii | 53.58 (9) | I7—O10—Ba2vi | 172.85 (15) |
O9ix—Ba4—O15xii | 53.58 (9) | I7—O10—Ba3vi | 93.26 (10) |
O10ix—Ba4—I7viii | 89.83 (5) | I7—O10—Ba4vi | 90.33 (10) |
O10ix—Ba4—I7vii | 31.30 (5) | I7—O10—Ba5 | 92.21 (10) |
O10viii—Ba4—I7vii | 89.83 (5) | Ba1xiv—O11—Ba1vii | 83.68 (7) |
O10viii—Ba4—I7viii | 31.30 (5) | Ba1vii—O11—Ba3ii | 99.63 (8) |
O10viii—Ba4—O10ix | 62.98 (10) | Ba1xiv—O11—Ba3ii | 172.10 (10) |
O11i—Ba4—I7vii | 158.81 (5) | Ba1xiv—O11—Ba4 | 91.61 (8) |
O11i—Ba4—I7viii | 92.00 (5) | Ba1xiv—O11—Ba5 | 90.20 (7) |
O11—Ba4—I7vii | 92.00 (5) | Ba4—O11—Ba1vii | 80.14 (7) |
O11—Ba4—I7viii | 158.81 (5) | Ba4—O11—Ba3ii | 81.95 (6) |
O11i—Ba4—O10ix | 154.38 (7) | Ba4—O11—Ba5 | 97.72 (8) |
O11—Ba4—O10viii | 154.38 (7) | Ba5—O11—Ba1vii | 173.43 (10) |
O11i—Ba4—O10viii | 109.05 (7) | Ba5—O11—Ba3ii | 86.15 (7) |
O11—Ba4—O10ix | 109.05 (7) | I6ii—O11—Ba1xiv | 96.62 (10) |
O11—Ba4—O11i | 66.81 (11) | I6ii—O11—Ba1vii | 91.42 (10) |
O11—Ba4—O15xiii | 127.81 (9) | I6ii—O11—Ba3ii | 90.50 (9) |
O11i—Ba4—O15xiii | 61.16 (9) | I6ii—O11—Ba4 | 167.51 (13) |
O11i—Ba4—O15xii | 127.81 (9) | I6ii—O11—Ba5 | 91.65 (10) |
O11—Ba4—O15xii | 61.16 (9) | Ba2—O12—Ba3 | 91.09 (11) |
O13—Ba4—I7vii | 102.80 (5) | Ba2—O12—Ba5viii | 86.51 (7) |
O13—Ba4—I7viii | 102.80 (5) | Ba2—O12—Ba5vii | 86.51 (7) |
O13—Ba4—O9ix | 133.56 (8) | Ba3—O12—Ba5viii | 93.38 (7) |
O13—Ba4—O9viii | 133.56 (8) | Ba3—O12—Ba5vii | 93.38 (7) |
O13—Ba4—O10ix | 83.76 (9) | Ba5viii—O12—Ba5vii | 170.37 (15) |
O13—Ba4—O10viii | 83.76 (9) | I6—O12—Ba2 | 167.6 (2) |
O13—Ba4—O11i | 70.92 (9) | I6—O12—Ba3 | 101.33 (15) |
O13—Ba4—O11 | 70.91 (9) | I6—O12—Ba5viii | 92.70 (7) |
O13—Ba4—O15xii | 88.28 (8) | I6—O12—Ba5vii | 92.70 (7) |
O13—Ba4—O15xiii | 88.28 (8) | Ba3vi—O13—Ba3ii | 177.04 (16) |
O14—Ba4—I7viii | 100.51 (4) | Ba4—O13—Ba3ii | 89.08 (7) |
O14—Ba4—I7vii | 100.51 (4) | Ba4—O13—Ba3vi | 89.08 (7) |
O14—Ba4—O9viii | 76.57 (8) | Ba4—O13—Ba5 | 104.55 (13) |
O14—Ba4—O9ix | 76.57 (8) | Ba5—O13—Ba3ii | 91.35 (8) |
O14—Ba4—O10ix | 129.44 (8) | Ba5—O13—Ba3vi | 91.35 (8) |
O14—Ba4—O10viii | 129.44 (8) | I7—O13—Ba3ii | 90.35 (7) |
O14—Ba4—O11 | 75.24 (8) | I7—O13—Ba3vi | 90.35 (7) |
O14—Ba4—O11i | 75.24 (8) | I7—O13—Ba4 | 155.3 (2) |
O14—Ba4—O13 | 139.17 (12) | I7—O13—Ba5 | 100.11 (15) |
O14—Ba4—O15xii | 94.97 (8) | Ba1xiv—O14—Ba1vii | 88.31 (7) |
O14—Ba4—O15xiii | 94.97 (8) | Ba1xiv—O14—Ba1viii | 88.31 (7) |
O15xiii—Ba4—I7viii | 31.07 (7) | Ba1viii—O14—Ba1vii | 172.17 (14) |
O15xii—Ba4—I7vii | 31.07 (7) | Ba4—O14—Ba1vii | 86.79 (7) |
O15xii—Ba4—I7viii | 139.91 (7) | Ba4—O14—Ba1xiv | 99.25 (12) |
O15xiii—Ba4—I7vii | 139.91 (7) | Ba4—O14—Ba1viii | 86.79 (7) |
O15xiii—Ba4—O10viii | 52.72 (9) | I6xx—O14—Ba1viii | 93.81 (7) |
O15xii—Ba4—O10viii | 115.70 (9) | I6xx—O14—Ba1vii | 93.81 (7) |
O15xiii—Ba4—O10ix | 115.70 (9) | I6xx—O14—Ba1xiv | 102.16 (15) |
O15xii—Ba4—O10ix | 52.72 (9) | I6xx—O14—Ba4 | 158.60 (19) |
O15xiii—Ba4—O15xii | 168.25 (15) | Ba1xiv—O15—Ba4xiii | 84.74 (7) |
O8ii—Ba5—I6ii | 88.99 (5) | Ba1xiv—O15—Ba4xii | 84.74 (7) |
O8xiv—Ba5—I6ii | 31.42 (5) | Ba3xx—O15—Ba1xiv | 128.21 (15) |
O8xv—Ba5—I6ii | 94.53 (5) | Ba3xx—O15—Ba4xii | 91.21 (8) |
O8iii—Ba5—I6ii | 133.80 (5) | Ba3xx—O15—Ba4xiii | 91.21 (8) |
O8xiv—Ba5—O8ii | 80.50 (8) | Ba4xiii—O15—Ba4xii | 168.26 (15) |
O8xiv—Ba5—O8iii | 109.06 (5) | I7xiv—O15—Ba1xiv | 108.21 (17) |
O8xv—Ba5—O8iii | 80.50 (8) | I7xiv—O15—Ba3xx | 123.57 (18) |
O8xv—Ba5—O8ii | 109.06 (5) | I7xiv—O15—Ba4xii | 94.12 (7) |
O8iii—Ba5—O8ii | 51.26 (10) | I7xiv—O15—Ba4xiii | 94.12 (7) |
O8xiv—Ba5—O8xv | 69.24 (11) | ||
Ba1xviii—I6—O12—Ba2 | 93.51 (9) | Ba5—I7—O9—Ba1 | −176.105 (13) |
Ba1xix—I6—O12—Ba2 | 180.000 (1) | Ba5—I7—O9—Ba2 | 109.21 (8) |
Ba1xvi—I6—O12—Ba2 | −93.51 (9) | Ba5—I7—O9—Ba3vi | −5.76 (12) |
Ba1xvi—I6—O12—Ba3 | 86.49 (8) | Ba5—I7—O9—Ba4vi | −97.19 (8) |
Ba1xviii—I6—O12—Ba3 | −86.49 (8) | Ba5—I7—O10—Ba3vi | 88.20 (8) |
Ba1xix—I6—O12—Ba3 | 0.000 (1) | Ba5—I7—O10—Ba4vi | 172.43 (10) |
Ba1xix—I6—O12—Ba5vii | −93.99 (8) | Ba5—I7—O13—Ba3ii | 91.44 (8) |
Ba1xviii—I6—O12—Ba5vii | 179.517 (15) | Ba5—I7—O13—Ba3vi | −91.44 (8) |
Ba1xvi—I6—O12—Ba5vii | −7.49 (16) | Ba5—I7—O13—Ba4 | 180.000 (1) |
Ba1xvi—I6—O12—Ba5viii | −179.517 (15) | O8xvi—I6—O12—Ba2 | −45.51 (8) |
Ba1xix—I6—O12—Ba5viii | 93.99 (8) | O8xvii—I6—O12—Ba2 | 45.51 (8) |
Ba1xviii—I6—O12—Ba5viii | 7.49 (16) | O8xvi—I6—O12—Ba3 | 134.49 (8) |
Ba2—I7—O9—Ba1 | 74.68 (8) | O8xvii—I6—O12—Ba3 | −134.49 (8) |
Ba2—I7—O9—Ba3vi | −114.97 (12) | O8xvi—I6—O12—Ba5viii | −131.52 (11) |
Ba2—I7—O9—Ba4vi | 153.60 (14) | O8xvii—I6—O12—Ba5viii | −40.50 (11) |
Ba2—I7—O10—Ba3vi | −21.57 (14) | O8xvi—I6—O12—Ba5vii | 40.50 (11) |
Ba2—I7—O10—Ba4vi | 62.67 (11) | O8xvii—I6—O12—Ba5vii | 131.52 (11) |
Ba2—I7—O10—Ba5 | −109.77 (8) | O9i—I7—O9—Ba1 | 52.70 (12) |
Ba2—I7—O13—Ba3ii | −88.56 (8) | O9i—I7—O9—Ba2 | −21.98 (16) |
Ba2—I7—O13—Ba3vi | 88.56 (8) | O9i—I7—O9—Ba3vi | −136.96 (6) |
Ba2—I7—O13—Ba4 | 0.0 | O9i—I7—O9—Ba4vi | 131.61 (6) |
Ba2—I7—O13—Ba5 | 180.0 | O9—I7—O10—Ba3vi | −42.73 (10) |
Ba3—I6—O12—Ba2 | 180.000 (2) | O9—I7—O10—Ba4vi | 41.50 (10) |
Ba3—I6—O12—Ba5vii | −93.99 (8) | O9—I7—O10—Ba5 | −130.93 (10) |
Ba3—I6—O12—Ba5viii | 93.99 (8) | O9—I7—O13—Ba3vi | 43.31 (12) |
Ba3vi—I7—O9—Ba1 | −170.35 (11) | O9i—I7—O13—Ba3ii | −43.31 (12) |
Ba3ii—I7—O9—Ba1 | 94.88 (8) | O9i—I7—O13—Ba3vi | 133.82 (11) |
Ba3ii—I7—O9—Ba2 | 20.20 (14) | O9—I7—O13—Ba3ii | −133.82 (11) |
Ba3vi—I7—O9—Ba2 | 114.97 (12) | O9i—I7—O13—Ba4 | 45.25 (8) |
Ba3ii—I7—O9—Ba3vi | −94.78 (8) | O9—I7—O13—Ba4 | −45.25 (8) |
Ba3ii—I7—O9—Ba4vi | 173.793 (17) | O9—I7—O13—Ba5 | 134.75 (8) |
Ba3vi—I7—O9—Ba4vi | −91.43 (9) | O9i—I7—O13—Ba5 | −134.75 (8) |
Ba3ii—I7—O10—Ba3vi | 94.58 (9) | O10—I7—O9—Ba1 | −126.44 (10) |
Ba3ii—I7—O10—Ba4vi | 178.820 (19) | O10—I7—O9—Ba2 | 158.88 (12) |
Ba3vi—I7—O10—Ba4vi | 84.24 (8) | O10—I7—O9—Ba3vi | 43.90 (11) |
Ba3ii—I7—O10—Ba5 | 6.39 (12) | O10—I7—O9—Ba4vi | −47.53 (11) |
Ba3vi—I7—O10—Ba5 | −88.20 (8) | O10i—I7—O10—Ba3vi | 138.13 (6) |
Ba3vi—I7—O13—Ba3ii | −177.13 (16) | O10i—I7—O10—Ba4vi | −137.64 (6) |
Ba3ii—I7—O13—Ba3vi | 177.13 (16) | O10i—I7—O10—Ba5 | 49.93 (13) |
Ba3ii—I7—O13—Ba4 | 88.56 (8) | O10i—I7—O13—Ba3vi | −136.90 (12) |
Ba3vi—I7—O13—Ba4 | −88.56 (8) | O10i—I7—O13—Ba3ii | 45.97 (12) |
Ba3vi—I7—O13—Ba5 | 91.44 (8) | O10—I7—O13—Ba3ii | 136.90 (12) |
Ba3ii—I7—O13—Ba5 | −91.44 (8) | O10—I7—O13—Ba3vi | −45.97 (12) |
Ba4ii—I7—O9—Ba1 | 10.90 (10) | O10—I7—O13—Ba4 | −134.54 (8) |
Ba4vi—I7—O9—Ba1 | −78.92 (8) | O10i—I7—O13—Ba4 | 134.54 (8) |
Ba4vi—I7—O9—Ba2 | −153.60 (14) | O10i—I7—O13—Ba5 | −45.46 (8) |
Ba4ii—I7—O9—Ba2 | −63.78 (11) | O10—I7—O13—Ba5 | 45.46 (8) |
Ba4ii—I7—O9—Ba3vi | −178.751 (17) | O11vii—I6—O12—Ba2 | −134.11 (8) |
Ba4vi—I7—O9—Ba3vi | 91.43 (9) | O11x—I6—O12—Ba2 | 134.11 (8) |
Ba4ii—I7—O9—Ba4vi | 89.82 (9) | O11vii—I6—O12—Ba3 | 45.89 (8) |
Ba4ii—I7—O10—Ba3vi | −173.745 (18) | O11x—I6—O12—Ba3 | −45.89 (8) |
Ba4vi—I7—O10—Ba3vi | −84.24 (8) | O11vii—I6—O12—Ba5viii | 139.88 (12) |
Ba4ii—I7—O10—Ba4vi | −89.51 (9) | O11vii—I6—O12—Ba5vii | −48.10 (11) |
Ba4vi—I7—O10—Ba5 | −172.43 (10) | O11x—I6—O12—Ba5viii | 48.10 (11) |
Ba4ii—I7—O10—Ba5 | 98.06 (8) | O11x—I6—O12—Ba5vii | −139.88 (12) |
Ba4vi—I7—O13—Ba3vi | 4.44 (17) | O13—I7—O9—Ba1 | 143.33 (10) |
Ba4vi—I7—O13—Ba3ii | −172.690 (16) | O13—I7—O9—Ba2 | 68.65 (12) |
Ba4ii—I7—O13—Ba3ii | −4.44 (17) | O13—I7—O9—Ba3vi | −46.32 (11) |
Ba4ii—I7—O13—Ba3vi | 172.690 (16) | O13—I7—O9—Ba4vi | −137.75 (11) |
Ba4vi—I7—O13—Ba4 | −84.13 (9) | O13—I7—O10—Ba3vi | 47.89 (11) |
Ba4ii—I7—O13—Ba4 | 84.13 (9) | O13—I7—O10—Ba4vi | 132.13 (10) |
Ba4ii—I7—O13—Ba5 | −95.87 (9) | O13—I7—O10—Ba5 | −40.31 (10) |
Ba4vi—I7—O13—Ba5 | 95.87 (9) | O15iv—I7—O9—Ba1 | −34.96 (10) |
Ba5vii—I6—O12—Ba2 | −86.01 (8) | O15iv—I7—O9—Ba2 | −109.64 (12) |
Ba5viii—I6—O12—Ba2 | 86.01 (8) | O15iv—I7—O9—Ba3vi | 135.39 (11) |
Ba5viii—I6—O12—Ba3 | −93.99 (8) | O15iv—I7—O9—Ba4vi | 43.96 (11) |
Ba5vii—I6—O12—Ba3 | 93.99 (8) | O15iv—I7—O10—Ba3vi | −130.39 (10) |
Ba5viii—I6—O12—Ba5vii | 172.02 (16) | O15iv—I7—O10—Ba4vi | −46.16 (10) |
Ba5vii—I6—O12—Ba5viii | −172.02 (16) | O15iv—I7—O10—Ba5 | 141.41 (10) |
Symmetry codes: (i) x, −y+1/2, z; (ii) −x+1/2, −y+1, z−1/2; (iii) −x+1/2, y−1/2, z−1/2; (iv) x−1/2, y, −z+1/2; (v) x−1/2, −y+1/2, −z+1/2; (vi) −x+1/2, −y, z−1/2; (vii) −x+1/2, −y+1, z+1/2; (viii) −x+1/2, −y, z+1/2; (ix) −x+1/2, y+1/2, z+1/2; (x) −x+1/2, y−1/2, z+1/2; (xi) x−1/2, y, −z+3/2; (xii) −x+1, −y+1, −z+1; (xiii) −x+1, −y, −z+1; (xiv) x+1/2, y, −z+1/2; (xv) x+1/2, −y+1/2, −z+1/2; (xvi) −x, −y+1, −z+1; (xvii) −x, y−1/2, −z+1; (xviii) −x, −y, −z+1; (xix) x, y, z+1; (xx) x+1/2, y, −z+3/2. |
Acknowledgements
DWB is grateful for the help of Dr Rosario Scopelliti in ISIC of EPFL.
Funding information
Funding for this research was provided by: Swiss National Science Foundation (SNSF) Sinergia network `NanoSkyrmionics' (grant No. CRSII5-171003).
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