research communications
BaY16Si4O33 containing Ba(SiO4)4 orthosilicates
aInstitute of Multidisciplinary Research for Advanced Materials, Tohoku University, Katahira 2-1-1 Aoba-ku, Sendai 980-8577, Japan, bDepartment of Metallurgy, Materials Science and Materials Processing, Graduate School of Engineering, Tohoku University, 6-6-4 Aramaki Aza Aoba, Aoba-ku, Sendai 980-8579, Japan, and cScience & Innovation Center, Inorganic Materials Laboratory, Mitsubishi Chemical Corporation, 1000 Kamoshida-cho, Aoba-ku, Yokohama 227-8502, Japan
*Correspondence e-mail: hisanori.yamane.a1@tohoku.ac.jp
Single crystals of a new quaternary oxide, barium hexadecayttrium tetrasilicon tritriacontaoxide, BaY16Si4O33, were obtained from a melt-solidified sample prepared by heating a mixture of BaCO3, Y2O3, and SiO2 at 2073 K. X-ray analysis revealed that Ba(SiO4)4 orthosilicate clusters in which a Ba atom is surrounded by four SiO4 tetrahedra were isolated in a framework composed of Y and O in the structure of BaY16Si4O33. The measured for polycrystalline ceramics of BaY16Si4O33 sintered at 1953 K was 13 (298 K, 1 MHz), and the coefficient was 8.70 × 10 −6 K−1 (298–873 K), which are close to the values previously reported for Y2O3.
Keywords: barium yttrium silicon oxide; crystal structure; orthosilicate; dielectric properties; thermal expansion.
CCDC reference: 2220459
1. Chemical context
Numerous silicates in minerals and ceramic materials have been studied (Liebau, 1985). Silicates have also attracted attention as host materials for phosphors because of their structural diversity and stability (Gupta et al., 2021, Singh et al., 2017). In the Ba–Y–Si–O system, BaY2Si3O10, Ba9Y2Si6O24, BaY4Si5O17, Ba5.2Y13Si8O41, and Ba2Y2Si4O13 have been reported. Among these oxides, phosphors based on Pr3+, Sm3+, Er3+, Ce3+, Tb3+, and Eu3+ doping of BaY2Si3O10 (Wierzbicka-Wieczorek et al., 2015; Xia et al., 2014; Zhou & Xia, 2015; Liu et al., 2009), Pr3+, Sm3+, Er3+, and Ho3+ doping of BaY4Si5O17 (Wierzbicka-Wieczorek et al., 2015), Ce3+ doping of Ba9Y2Si6O24 (Liu et al., 2015; Brgoch et al., 2013), and Bi3+ and Eu3+ doping of Ba2Y2Si4O13 (Song et al., 2019) as activator ions have been studied. Recently, BaY2Si3O10 has been investigated for its potential application as a microwave dielectric material for 5G communication devices (Lin et al., 2020). In the present study, we found a new quaternary oxide, BaY16Si4O33, with a Y2O3 content greater than that of previously reported compounds in the Ba–Y–Si–O system.
The dielectric constants measured at 100 Hz and 1 MHz for BaY16Si4O33 ceramics at 298 K were 14 and 13, respectively, and the dielectric loss was less than 0.01 (Figs. S1 and S2). These dielectric constants are close to the value reported for Y2O3 ceramics (12; Tsukuda, 1980) and the values measured for Y2O3 fabricated by oxidation of Y metal on Si substrates (17–20; Manchanda & Gurvitch, 1988). The of the at 298–413 K was 3.5 × 10 −3 K−1. The coefficient measured for the polycrystalline BaY16Si4O33 in the temperature range 298–873 K was 8.7 × 10 −6 K−1 (Fig. S3). This value is in good agreement with the coefficient of Y2O3 of 8.5 × 10 −6 K−1 in the temperature range 298–1272 K (Kirchner, 1964). In BaY16Si4O33, the portion of Y–O frameworks in the is large, which might be related to the fact that the and coefficient of BaY16Si4O33 and Y2O3 are similar to each other.
2. Structural commentary
The literature contains no reports of silicates or other oxides with the same structure as BaY16Si4O33. In the of BaY16Si4O33, clusters composed of a Ba atom surrounded by four isolated SiO4 tetrahedra are isolated in a three-dimensional framework formed by 16 Y sites with six- or sevenfold coordination to oxygen atoms within an interatomic distance of 2.65 Å (Figs. 1 and 2). BaY16Si4O33 has a large portion of Y in the cation sites, and more than one-half of the oxygen atoms are not bonded to Si. Thus, BaY16Si4O33 can be expressed as an oxide silicate with the formula Y16O17Ba(SiO4)4.
The Si—O bond lengths for the SiO4 tetrahedra range from 1.6198 (17) to 1.6596 (18) Å (Table 1). Bond-valence sums (BVSs) of 3.85 to 4.01, which are similar to the Si formal valence of IV, were calculated using the bond-valence parameter of Gagné & Hawthorne (2015). Ba1 is coordinated by twelve oxygen atoms of four SiO4 tetrahedra with Ba1—O distances ranging from 2.7478 (18) to 3.274 (2) Å. The BVS for Ba1 is 2.10, which is close to the formal Ba valence of II.
The respective average distances between the sixfold-coordinated Y1–6, Y8–10, and Y12 sites and oxygen are between 2.275 and 2.308 Å, which are approximately equal to the Y1—O1 distance [2.2847 (11) Å] and Y2—O1 average distance (2.282 Å) for sixfold Y coordination reported for Y2O3 (Coduri et al., 2013). The respective average distances between oxygen atoms and sevenfold-coordinated Y7, Y11, Y13, and Y14–16 are 2.342–2.366 Å, which are close to the Y2—O average distance of 2.360 Å reported for sevenfold-coordinated Y in the structure of Y2SiO5 (Denault et al., 2015). The BVSs ranged from 2.77 to 2.97, close to the Y valence of III.
The Madelung part of the lattice energy (MAPLE; Hoppe, 1970) for BaY16Si4O33, as calculated using the VESTA software (Momma & Izumi, 2011), is −186,000 kJ mol−1. The difference between the MAPLE for BaY16Si4O33 and the sum of the MAPLEs (−186,999 kJ·mol−1) for binary oxides with the formula BaY16Si4O33 (= BaO + 8 Y2O3 + 4SiO2) {BaO [−3,511 kJ mol−1 (Zollweg, 1955)], Y2O3 [−15,287 kJ mol−1 (Coduri et al., 2013)], SiO2 [−15,298 kJ mol−1 (Smith & Alexander, 1963)]} is 0.5%.
3. Database survey
The ICSD database (ICSD, 2022) contains crystal-structure data for BaY2Si3O10 (space group P121/m1) (Kolitsch et al., 2006; Shi et al., 2018), Ba9Y2Si6O24 (space group R) (Brgoch et al., 2013) and BaY4Si5O17 (space group P121/m1) (Wierzbicka-Wieczorek et al., 2015). Lattice constants and I2m were reported for Ba5.2Y13Si8O41 (Wierzbicka-Wieczorek et al., 2011). For Ba2Y2Si4O13, the structure was described as isomorphic to Ba2Gd2Si4O13 (space group C12/c1), but lattice parameters were not reported (Song et al., 2019).
4. Synthesis and crystallization
BaCO3 (98% purity, Hakushin Chemical Laboratory), Y2O3 (99.99% purity, Shin-Etsu Chemical), and SiO2 (99.999% purity, Mitsuwa Chemicals) were used as starting materials. Each powder was heated at 1273 K for 5 h and kept in an oven at 453 K. The powders were weighed in a molar ratio of Ba:Y:Si = 1:16:4 and mixed in an agate mortar; the mixed powder was then placed in a mold and formed into disks 5 mm in diameter by uniaxial pressing at ∼60 MPa. The disk was crumbled, and pieces of the fragment were placed on a Pt–Rh plate that was, in turn, placed in an alumina crucible with a lid. The crucible was heated in an electric furnace to 1373 K in air for 3 h; the furnace temperature was then raised from 1373 to 2073 K over a period of 4 h and held at this temperature for 0.5 h. The sample was cooled to room temperature, and a solidified melt was obtained. The sample was crushed, and single crystals were collected from the resulting fragments.
The sample used for powder X-ray diffraction (XRD) analysis was prepared by weighing and mixing the starting materials to obtain a stoichiometric composition of BaY16Si4O33 (Ba:Y:Si molar ratio = 1:16:4). The powder was compacted into a disk shape and heated in an electric furnace from room temperature to 1373 K over a period of 3 h, heated from 1373 to 1793 K over a period of 3 h, maintained at this temperature for 24 h, and then cooled. The resultant polycrystalline ceramic of BaY16Si4O33 was ground in an agate mortar to obtain a powdered sample. The powder XRD pattern was recorded at room temperature using a powder X-ray diffractometer (Bruker AXS, D2PHASER; Fig. S4) equipped with a Cu Kα radiation (λ = 1.5418 Å) source. Diffraction patterns were recorded in the diffraction-angle range 5° ≤ 2θ ≤ 140° with a step interval of 0.025° and a measurement time of 8 s step−1. The obtained XRD pattern was analyzed by the with the program TOPAS (Bruker, 2009) using the model determined by single-crystal X-ray structure analysis (Fig. S4 and Table S1) (Rwp = 3.03%, RB = 0.752%). The refined lattice constants [a = 9.11234 (8) Å, b = 18.73111 (19) Å, c = 18.31827 (17) Å, β = 109.0441 (7)°] and atomic positions were close to those obtained from the single-crystal structure analysis (Table S2). The composition of BaO: 8.5 (4), Y2O3: 81 (1), SiO2: 10.6 (2) mass%, which is approximately consistent with the formula BaY16Si4O33 (BaO: 7.0, Y2O3: 82.1, SiO2: 10.9 mass%), was determined by electron-probe microanalysis (EPMA, JEOL A-8200) using a surface-polished and carbon-coated ceramic sample.
Polycrystalline ceramic samples for measurements of the C and dielectric loss tan δ were measured using an LCR meter (HIOKI, IM3536) for the disk sample (96% relative density) with Au electrodes prepared by baking Au paste at 800°C.
coefficients and dielectric constants were prepared by heating compacted disks of the starting powder mixture with a stoichiometric metal ratio Ba:Y:Si = 1:16:4 at 1793 K for 24 h. The obtained disks were pulverized, and the powder was compacted and heated again under the same conditions. The resultant disks were pulverized and then compacted into a cuboid for measurement of their coefficient and into a disk shape for measurement of their These compacts were heated at 1953 K for 12 h. The coefficient was measured using a dilatometer (Netzsch Japan, TD5000SA). The capacitance5. Refinement
Crystal data, data collection and structure . Atomic coordinates, equivalent isotropic displacement parameters and anisotropic displacement parameters are given in the supporting information.
details are summarized in Table 2
|
Supporting information
CCDC reference: 2220459
https://doi.org/10.1107/S2056989022011057/pk2673sup1.cif
contains datablocks global, I. DOI:Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S2056989022011057/pk2673Isup2.hkl
Supplementary_data. DOI: https://doi.org/10.1107/S2056989022011057/pk2673sup3.pdf
Rietveld Results. DOI: https://doi.org/10.1107/S2056989022011057/pk2673sup4.txt
Data collection: BIS (Bruker, 2018); cell
APEX3 (Bruker, 2018); data reduction: SAINT (Bruker, 2018); program(s) used to solve structure: SHELXT2015 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2015 (Sheldrick, 2015b); molecular graphics: VESTA (Momma & Izumi, 2011).BaY16Si4O33 | F(000) = 4000 |
Mr = 2200.26 | Dx = 4.948 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 9.1095 (2) Å | Cell parameters from 120 reflections |
b = 18.7306 (4) Å | θ = 6.9–30.7° |
c = 18.3105 (4) Å | µ = 32.60 mm−1 |
β = 109.008 (1)° | T = 300 K |
V = 2953.90 (11) Å3 | Prismatic, translucent colourless |
Z = 4 | 0.09 × 0.08 × 0.04 mm |
Bruker APEXII CCD diffractometer | 8279 independent reflections |
Radiation source: micro focus sealed tube | 7469 reflections with I > 2σ(I) |
Detector resolution: 7.3910 pixels mm-1 | Rint = 0.054 |
φ and ω scans | θmax = 29.6°, θmin = 2.2° |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | h = −12→12 |
Tmin = 0.037, Tmax = 0.094 | k = −26→26 |
128151 measured reflections | l = −25→25 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0053P)2 + 3.9938P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.016 | (Δ/σ)max = 0.002 |
wR(F2) = 0.034 | Δρmax = 0.76 e Å−3 |
S = 1.07 | Δρmin = −0.90 e Å−3 |
8279 reflections | Extinction correction: SHELXL-2017/1 (Sheldrick 2015b) |
488 parameters | Extinction coefficient: 0.000458 (14) |
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 | 0.05096 (2) | 0.34871 (2) | 0.21348 (2) | 0.01140 (3) | |
Y1 | 0.02577 (3) | 0.14161 (2) | 0.08564 (2) | 0.00889 (4) | |
Y2 | 0.04208 (3) | 0.55228 (2) | 0.10929 (2) | 0.00978 (4) | |
Y3 | 0.06456 (3) | 0.54810 (2) | 0.58895 (2) | 0.00912 (4) | |
Y4 | 0.07501 (3) | 0.75067 (2) | 0.11164 (2) | 0.00919 (4) | |
Y5 | 0.21458 (3) | 0.03182 (2) | 0.28469 (2) | 0.00892 (4) | |
Y6 | 0.21892 (3) | 0.65949 (2) | 0.30143 (2) | 0.00932 (4) | |
Y7 | 0.28387 (3) | 0.34616 (2) | 0.47068 (2) | 0.00820 (4) | |
Y8 | 0.33165 (3) | 0.14258 (2) | 0.46043 (2) | 0.00887 (4) | |
Y9 | 0.39522 (3) | 0.44733 (2) | 0.15331 (2) | 0.00900 (4) | |
Y10 | 0.40049 (3) | 0.24990 (2) | 0.14656 (2) | 0.00889 (4) | |
Y11 | 0.40726 (3) | 0.05855 (2) | 0.14981 (2) | 0.00802 (4) | |
Y12 | 0.52776 (3) | 0.34670 (2) | 0.33477 (2) | 0.00940 (4) | |
Y13 | 0.59233 (3) | 0.13725 (2) | 0.33939 (2) | 0.00793 (4) | |
Y14 | 0.65146 (2) | 0.06006 (2) | 0.01018 (2) | 0.00798 (4) | |
Y15 | 0.65622 (3) | 0.24911 (2) | 0.01128 (2) | 0.00842 (4) | |
Y16 | 0.68494 (2) | 0.45394 (2) | 0.02227 (2) | 0.00852 (4) | |
Si1 | 0.04708 (7) | 0.35119 (3) | 0.04451 (4) | 0.00844 (11) | |
Si2 | 0.21185 (7) | 0.21283 (3) | 0.29091 (4) | 0.00787 (11) | |
Si3 | 0.21308 (7) | 0.47988 (3) | 0.30422 (4) | 0.00811 (11) | |
Si4 | 0.71110 (7) | 0.34341 (3) | 0.20491 (4) | 0.00886 (11) | |
O1 | 0.02416 (19) | 0.34345 (8) | 0.46027 (9) | 0.0087 (3) | |
O2 | 0.0293 (2) | 0.92849 (10) | 0.44535 (11) | 0.0184 (4) | |
O3 | 0.0538 (2) | 0.19082 (9) | 0.22050 (10) | 0.0140 (3) | |
O4 | 0.0610 (2) | 0.78439 (10) | 0.44866 (11) | 0.0197 (4) | |
O5 | 0.0615 (2) | 0.50967 (10) | 0.23272 (10) | 0.0155 (3) | |
O6 | 0.0702 (2) | 0.15333 (9) | 0.46016 (9) | 0.0121 (3) | |
O7 | 0.09118 (19) | 0.54121 (9) | 0.47234 (9) | 0.0106 (3) | |
O8 | 0.1498 (2) | 0.42907 (9) | 0.35965 (10) | 0.0123 (3) | |
O9 | 0.15764 (19) | 0.04903 (8) | 0.16211 (9) | 0.0096 (3) | |
O10 | 0.16254 (19) | 0.64694 (8) | 0.17595 (9) | 0.0097 (3) | |
O11 | 0.1635 (2) | 0.83162 (11) | 0.20990 (11) | 0.0241 (4) | |
O12 | 0.1654 (2) | 0.25295 (9) | 0.36021 (10) | 0.0142 (3) | |
O13 | 0.20274 (18) | 0.04431 (8) | 0.40274 (9) | 0.0082 (3) | |
O14 | 0.22185 (19) | 0.34823 (9) | 0.10856 (10) | 0.0122 (3) | |
O15 | 0.26570 (18) | 0.53999 (9) | 0.09494 (9) | 0.0096 (3) | |
O16 | 0.26979 (19) | 0.15764 (8) | 0.09357 (9) | 0.0092 (3) | |
O17 | 0.3161 (2) | 0.42989 (9) | 0.26470 (10) | 0.0120 (3) | |
O18 | 0.31663 (19) | 0.14382 (8) | 0.32837 (9) | 0.0105 (3) | |
O19 | 0.31924 (19) | 0.26628 (9) | 0.25893 (9) | 0.0111 (3) | |
O20 | 0.40515 (19) | 0.05377 (8) | 0.02510 (9) | 0.0091 (3) | |
O21 | 0.41112 (19) | 0.25876 (8) | 0.02745 (9) | 0.0102 (3) | |
O22 | 0.44583 (19) | 0.44667 (8) | 0.04263 (9) | 0.0099 (3) | |
O23 | 0.45573 (18) | 0.03137 (8) | 0.28014 (9) | 0.0098 (3) | |
O24 | 0.50650 (19) | 0.34326 (8) | 0.44659 (9) | 0.0097 (3) | |
O25 | 0.53739 (18) | 0.35011 (8) | 0.21108 (9) | 0.0096 (3) | |
O26 | 0.54671 (19) | 0.16143 (8) | 0.21134 (9) | 0.0096 (3) | |
O27 | 0.57760 (19) | 0.14377 (8) | 0.46158 (9) | 0.0092 (3) | |
O28 | 0.66921 (19) | 0.44072 (8) | 0.38329 (9) | 0.0103 (3) | |
O29 | 0.67975 (19) | 0.25219 (8) | 0.38636 (9) | 0.0100 (3) | |
O30 | 0.68286 (19) | 0.04695 (9) | 0.15203 (9) | 0.0110 (3) | |
O31 | 0.7075 (2) | 0.27406 (9) | 0.15147 (11) | 0.0190 (4) | |
O32 | 0.7519 (2) | 0.41584 (9) | 0.16672 (10) | 0.0134 (3) | |
O33 | 0.77970 (19) | 0.15657 (8) | 0.07783 (9) | 0.0085 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ba1 | 0.01007 (6) | 0.01158 (6) | 0.01264 (7) | 0.00016 (5) | 0.00381 (5) | 0.00013 (5) |
Y1 | 0.00706 (10) | 0.01126 (10) | 0.00829 (10) | −0.00009 (8) | 0.00242 (8) | −0.00038 (7) |
Y2 | 0.00673 (10) | 0.00988 (10) | 0.01212 (10) | 0.00019 (8) | 0.00223 (8) | −0.00088 (8) |
Y3 | 0.00828 (10) | 0.00970 (9) | 0.00923 (10) | 0.00122 (8) | 0.00264 (8) | 0.00187 (8) |
Y4 | 0.00750 (10) | 0.00867 (9) | 0.01056 (10) | 0.00052 (8) | 0.00178 (8) | 0.00148 (8) |
Y5 | 0.00866 (10) | 0.01055 (10) | 0.00723 (9) | −0.00086 (8) | 0.00217 (8) | −0.00042 (7) |
Y6 | 0.00816 (10) | 0.01254 (10) | 0.00706 (9) | 0.00077 (8) | 0.00223 (8) | 0.00055 (7) |
Y7 | 0.00724 (10) | 0.00913 (9) | 0.00804 (9) | −0.00020 (8) | 0.00224 (7) | −0.00029 (7) |
Y8 | 0.00789 (10) | 0.00854 (9) | 0.01006 (10) | −0.00088 (8) | 0.00273 (8) | −0.00153 (7) |
Y9 | 0.01067 (10) | 0.00790 (9) | 0.00788 (9) | 0.00026 (8) | 0.00226 (8) | 0.00023 (7) |
Y10 | 0.01035 (10) | 0.00768 (9) | 0.00781 (10) | −0.00013 (7) | 0.00182 (8) | −0.00046 (7) |
Y11 | 0.00807 (10) | 0.00840 (9) | 0.00715 (9) | −0.00019 (7) | 0.00186 (7) | −0.00013 (7) |
Y12 | 0.01153 (10) | 0.00896 (9) | 0.00710 (9) | −0.00063 (8) | 0.00222 (8) | −0.00024 (7) |
Y13 | 0.00789 (10) | 0.00852 (9) | 0.00716 (9) | −0.00028 (7) | 0.00215 (7) | −0.00015 (7) |
Y14 | 0.00767 (10) | 0.00776 (9) | 0.00807 (9) | −0.00032 (7) | 0.00196 (7) | −0.00037 (7) |
Y15 | 0.00900 (10) | 0.00763 (9) | 0.00850 (9) | 0.00073 (7) | 0.00266 (8) | 0.00070 (7) |
Y16 | 0.00846 (10) | 0.00831 (9) | 0.00839 (9) | −0.00055 (8) | 0.00221 (8) | −0.00087 (7) |
Si1 | 0.0082 (3) | 0.0095 (3) | 0.0074 (3) | −0.0004 (2) | 0.0021 (2) | 0.0001 (2) |
Si2 | 0.0074 (3) | 0.0080 (3) | 0.0078 (3) | 0.0001 (2) | 0.0020 (2) | 0.0005 (2) |
Si3 | 0.0081 (3) | 0.0082 (3) | 0.0078 (3) | −0.0006 (2) | 0.0024 (2) | −0.0003 (2) |
Si4 | 0.0077 (3) | 0.0089 (3) | 0.0098 (3) | 0.0004 (2) | 0.0026 (2) | 0.0016 (2) |
O1 | 0.0095 (8) | 0.0092 (7) | 0.0075 (7) | 0.0002 (6) | 0.0027 (6) | −0.0005 (6) |
O2 | 0.0129 (9) | 0.0146 (8) | 0.0244 (10) | −0.0032 (7) | 0.0017 (7) | 0.0048 (7) |
O3 | 0.0102 (8) | 0.0183 (9) | 0.0112 (8) | −0.0022 (7) | 0.0006 (6) | −0.0022 (7) |
O4 | 0.0168 (9) | 0.0195 (9) | 0.0230 (10) | 0.0051 (7) | 0.0069 (8) | −0.0031 (8) |
O5 | 0.0118 (8) | 0.0212 (9) | 0.0121 (8) | 0.0018 (7) | 0.0020 (7) | 0.0048 (7) |
O6 | 0.0113 (8) | 0.0156 (8) | 0.0087 (8) | 0.0005 (6) | 0.0022 (6) | 0.0004 (6) |
O7 | 0.0086 (8) | 0.0130 (8) | 0.0094 (8) | −0.0008 (6) | 0.0017 (6) | 0.0004 (6) |
O8 | 0.0127 (8) | 0.0119 (8) | 0.0135 (8) | 0.0001 (6) | 0.0058 (6) | 0.0020 (6) |
O9 | 0.0092 (8) | 0.0104 (7) | 0.0085 (7) | −0.0016 (6) | 0.0017 (6) | −0.0010 (6) |
O10 | 0.0099 (8) | 0.0099 (7) | 0.0083 (7) | 0.0003 (6) | 0.0018 (6) | −0.0008 (6) |
O11 | 0.0132 (9) | 0.0377 (12) | 0.0181 (9) | 0.0014 (8) | 0.0005 (7) | −0.0145 (8) |
O12 | 0.0133 (9) | 0.0170 (8) | 0.0147 (8) | −0.0021 (7) | 0.0077 (7) | −0.0038 (7) |
O13 | 0.0084 (7) | 0.0085 (7) | 0.0073 (7) | −0.0001 (6) | 0.0020 (6) | −0.0002 (6) |
O14 | 0.0092 (8) | 0.0126 (8) | 0.0113 (8) | 0.0008 (6) | −0.0016 (6) | −0.0013 (6) |
O15 | 0.0085 (8) | 0.0108 (7) | 0.0097 (7) | 0.0008 (6) | 0.0031 (6) | 0.0004 (6) |
O16 | 0.0081 (8) | 0.0099 (7) | 0.0093 (7) | 0.0003 (6) | 0.0026 (6) | 0.0001 (6) |
O17 | 0.0125 (8) | 0.0121 (8) | 0.0125 (8) | 0.0015 (6) | 0.0054 (6) | −0.0004 (6) |
O18 | 0.0102 (8) | 0.0092 (7) | 0.0111 (8) | −0.0002 (6) | 0.0021 (6) | 0.0011 (6) |
O19 | 0.0128 (8) | 0.0109 (7) | 0.0107 (8) | −0.0021 (6) | 0.0053 (6) | 0.0001 (6) |
O20 | 0.0105 (8) | 0.0077 (7) | 0.0089 (7) | −0.0011 (6) | 0.0028 (6) | −0.0006 (6) |
O21 | 0.0115 (8) | 0.0091 (7) | 0.0110 (8) | 0.0004 (6) | 0.0049 (6) | 0.0013 (6) |
O22 | 0.0092 (8) | 0.0114 (8) | 0.0097 (7) | 0.0003 (6) | 0.0038 (6) | −0.0004 (6) |
O23 | 0.0081 (8) | 0.0121 (8) | 0.0086 (7) | −0.0005 (6) | 0.0021 (6) | 0.0011 (6) |
O24 | 0.0081 (8) | 0.0112 (7) | 0.0099 (7) | −0.0003 (6) | 0.0030 (6) | 0.0005 (6) |
O25 | 0.0081 (8) | 0.0108 (7) | 0.0094 (7) | 0.0004 (6) | 0.0019 (6) | 0.0004 (6) |
O26 | 0.0084 (8) | 0.0108 (7) | 0.0088 (7) | 0.0003 (6) | 0.0020 (6) | 0.0003 (6) |
O27 | 0.0099 (8) | 0.0091 (7) | 0.0086 (7) | −0.0002 (6) | 0.0032 (6) | −0.0009 (6) |
O28 | 0.0104 (8) | 0.0104 (7) | 0.0091 (7) | −0.0017 (6) | 0.0020 (6) | 0.0001 (6) |
O29 | 0.0093 (8) | 0.0099 (7) | 0.0107 (8) | 0.0003 (6) | 0.0031 (6) | 0.0005 (6) |
O30 | 0.0103 (8) | 0.0109 (7) | 0.0111 (8) | 0.0023 (6) | 0.0024 (6) | 0.0025 (6) |
O31 | 0.0301 (11) | 0.0097 (8) | 0.0221 (10) | 0.0016 (7) | 0.0153 (8) | −0.0009 (7) |
O32 | 0.0161 (9) | 0.0114 (8) | 0.0130 (8) | −0.0029 (7) | 0.0052 (7) | 0.0014 (6) |
O33 | 0.0082 (7) | 0.0086 (7) | 0.0082 (7) | 0.0002 (6) | 0.0019 (6) | −0.0003 (6) |
Ba1—O17 | 2.7478 (17) | Y8—O12 | 2.8503 (18) |
Ba1—O11i | 2.7696 (19) | Y9—O15 | 2.1739 (16) |
Ba1—O19 | 2.7793 (17) | Y9—O23viii | 2.1745 (16) |
Ba1—O14 | 2.8395 (17) | Y9—O22 | 2.2201 (16) |
Ba1—O32ii | 2.8661 (18) | Y9—O25 | 2.2847 (16) |
Ba1—O8 | 2.9444 (17) | Y9—O17 | 2.3963 (17) |
Ba1—O3 | 2.9600 (17) | Y9—O14 | 2.4017 (17) |
Ba1—O5 | 3.0333 (18) | Y10—O16 | 2.1430 (16) |
Ba1—Si2 | 3.0467 (6) | Y10—O26 | 2.2131 (16) |
Ba1—Si4ii | 3.0500 (7) | Y10—O21 | 2.2207 (16) |
Ba1—O4i | 3.0551 (19) | Y10—O25 | 2.3482 (16) |
Ba1—Si3 | 3.0626 (6) | Y10—O14 | 2.4055 (16) |
Ba1—Si1 | 3.0831 (6) | Y10—O19 | 2.4223 (16) |
Ba1—O12 | 3.1141 (18) | Y10—O31 | 2.8058 (19) |
Ba1—O2i | 3.1369 (19) | Y11—O20 | 2.2790 (16) |
Ba1—O31ii | 3.274 (2) | Y11—O16 | 2.2876 (16) |
Ba1—Y9 | 4.0878 (3) | Y11—O28ix | 2.3342 (16) |
Ba1—Y4i | 4.1637 (3) | Y11—O23 | 2.3374 (16) |
Ba1—Y12 | 4.1851 (3) | Y11—O9 | 2.3637 (16) |
Ba1—Y10 | 4.1960 (3) | Y11—O26 | 2.3799 (16) |
Y1—O16 | 2.2005 (16) | Y11—O30 | 2.5071 (16) |
Y1—O33ii | 2.2170 (16) | Y12—O24 | 2.1194 (16) |
Y1—O7i | 2.2498 (16) | Y12—O28 | 2.1921 (16) |
Y1—O9 | 2.3055 (16) | Y12—O29 | 2.2564 (16) |
Y1—O1iii | 2.3079 (16) | Y12—O25 | 2.2959 (16) |
Y1—O3 | 2.5694 (17) | Y12—O19 | 2.4673 (17) |
Y1—O4i | 2.8014 (19) | Y12—O17 | 2.4859 (17) |
Y1—Y14ii | 3.5777 (3) | Y13—O27 | 2.2879 (16) |
Y1—Y11 | 3.6356 (3) | Y13—O26 | 2.2892 (16) |
Y2—O15 | 2.1496 (16) | Y13—O15ix | 2.3290 (16) |
Y2—O13iv | 2.1736 (16) | Y13—O10ix | 2.3466 (16) |
Y2—O10 | 2.2282 (16) | Y13—O29 | 2.3585 (16) |
Y2—O6iv | 2.3233 (17) | Y13—O23 | 2.4039 (16) |
Y2—O5 | 2.3485 (17) | Y13—O18 | 2.4563 (17) |
Y2—O2i | 2.5253 (18) | Y14—O20x | 2.2389 (15) |
Y3—O7 | 2.2297 (16) | Y14—O33 | 2.2856 (16) |
Y3—O7v | 2.2436 (17) | Y14—O7ix | 2.2879 (16) |
Y3—O9vi | 2.2546 (16) | Y14—O24iii | 2.3189 (16) |
Y3—O1v | 2.2620 (16) | Y14—O20 | 2.3499 (16) |
Y3—O28vii | 2.3197 (17) | Y14—O28iii | 2.3810 (16) |
Y3—O8v | 2.4654 (17) | Y14—O30 | 2.5306 (16) |
Y4—O1iv | 2.1898 (16) | Y15—O33 | 2.2050 (16) |
Y4—O29viii | 2.2225 (16) | Y15—O27iii | 2.2231 (16) |
Y4—O10 | 2.2772 (16) | Y15—O24iii | 2.2812 (16) |
Y4—O11 | 2.2894 (19) | Y15—O21 | 2.3529 (16) |
Y4—O6iv | 2.3810 (17) | Y15—O29iii | 2.3660 (16) |
Y4—O12iv | 2.4084 (17) | Y15—O31 | 2.4990 (19) |
Y5—O9 | 2.1569 (16) | Y15—O4ix | 2.5259 (19) |
Y5—O13 | 2.2115 (15) | Y16—O27iii | 2.1983 (16) |
Y5—O23 | 2.2252 (16) | Y16—O13viii | 2.2097 (16) |
Y5—O18 | 2.3281 (16) | Y16—O22xi | 2.3185 (16) |
Y5—O32ix | 2.3295 (17) | Y16—O22 | 2.3304 (16) |
Y5—O5i | 2.4652 (18) | Y16—O15xi | 2.3343 (16) |
Y6—O10 | 2.1976 (16) | Y16—O2ix | 2.5198 (18) |
Y6—O33viii | 2.2074 (16) | Y16—O32 | 2.6127 (17) |
Y6—O26viii | 2.2225 (16) | Si1—O4i | 1.6218 (19) |
Y6—O31viii | 2.3284 (18) | Si1—O6iii | 1.6274 (17) |
Y6—O30viii | 2.3395 (17) | Si1—O14 | 1.6423 (18) |
Y6—O3iv | 2.4547 (17) | Si1—O2i | 1.6428 (18) |
Y7—O24 | 2.2120 (16) | Si2—O18 | 1.6205 (17) |
Y7—O20vi | 2.2383 (16) | Si2—O19 | 1.6356 (17) |
Y7—O16vi | 2.2964 (16) | Si2—O3 | 1.6422 (18) |
Y7—O1 | 2.3113 (16) | Si2—O12 | 1.6441 (18) |
Y7—O21vi | 2.3455 (16) | Si3—O30viii | 1.6198 (17) |
Y7—O8 | 2.5336 (17) | Si3—O8 | 1.6277 (17) |
Y7—O12 | 2.6233 (17) | Si3—O17 | 1.6505 (17) |
Y8—O21vi | 2.2060 (16) | Si3—O5 | 1.6596 (18) |
Y8—O27 | 2.2339 (16) | Si4—O31 | 1.6201 (18) |
Y8—O13 | 2.2527 (16) | Si4—O11ix | 1.621 (2) |
Y8—O22vi | 2.2630 (16) | Si4—O32 | 1.6240 (17) |
Y8—O18 | 2.3772 (16) | Si4—O25 | 1.6276 (17) |
Y8—O6 | 2.3887 (17) | ||
O17—Ba1—O11i | 125.29 (6) | O15ix—Y13—O18 | 117.55 (5) |
O17—Ba1—O19 | 67.40 (5) | O10ix—Y13—O18 | 166.82 (5) |
O11i—Ba1—O19 | 118.72 (5) | O29—Y13—O18 | 101.48 (5) |
O17—Ba1—O14 | 67.54 (5) | O23—Y13—O18 | 68.84 (5) |
O11i—Ba1—O14 | 167.12 (5) | O20x—Y14—O33 | 159.82 (6) |
O19—Ba1—O14 | 65.07 (5) | O20x—Y14—O7ix | 91.30 (6) |
O17—Ba1—O32ii | 120.23 (5) | O33—Y14—O7ix | 74.14 (6) |
O11i—Ba1—O32ii | 56.19 (5) | O20x—Y14—O24iii | 123.98 (6) |
O19—Ba1—O32ii | 172.15 (5) | O33—Y14—O24iii | 76.20 (6) |
O14—Ba1—O32ii | 118.45 (5) | O7ix—Y14—O24iii | 125.50 (6) |
O17—Ba1—O8 | 55.42 (5) | O20x—Y14—O20 | 81.19 (6) |
O11i—Ba1—O8 | 69.87 (5) | O33—Y14—O20 | 108.39 (6) |
O19—Ba1—O8 | 91.90 (5) | O7ix—Y14—O20 | 161.75 (6) |
O14—Ba1—O8 | 122.96 (5) | O24iii—Y14—O20 | 71.84 (5) |
O32ii—Ba1—O8 | 91.53 (5) | O20x—Y14—O28iii | 78.17 (6) |
O17—Ba1—O3 | 122.95 (5) | O33—Y14—O28iii | 110.40 (6) |
O11i—Ba1—O3 | 81.95 (6) | O7ix—Y14—O28iii | 75.13 (6) |
O19—Ba1—O3 | 55.78 (5) | O24iii—Y14—O28iii | 73.94 (5) |
O14—Ba1—O3 | 91.56 (5) | O20—Y14—O28iii | 118.95 (6) |
O32ii—Ba1—O3 | 116.44 (5) | O20x—Y14—O30 | 98.17 (5) |
O8—Ba1—O3 | 118.40 (5) | O33—Y14—O30 | 69.73 (5) |
O17—Ba1—O5 | 54.50 (5) | O7ix—Y14—O30 | 94.20 (5) |
O11i—Ba1—O5 | 93.27 (6) | O24iii—Y14—O30 | 116.53 (5) |
O19—Ba1—O5 | 121.73 (5) | O20—Y14—O30 | 70.66 (5) |
O14—Ba1—O5 | 94.48 (5) | O28iii—Y14—O30 | 168.52 (5) |
O32ii—Ba1—O5 | 65.78 (5) | O33—Y15—O27iii | 166.92 (6) |
O8—Ba1—O5 | 52.96 (5) | O33—Y15—O24iii | 78.57 (6) |
O3—Ba1—O5 | 171.32 (5) | O27iii—Y15—O24iii | 114.43 (6) |
O17—Ba1—O4i | 121.87 (5) | O33—Y15—O21 | 108.96 (6) |
O11i—Ba1—O4i | 112.30 (5) | O27iii—Y15—O21 | 77.87 (6) |
O19—Ba1—O4i | 93.13 (5) | O24iii—Y15—O21 | 72.07 (6) |
O14—Ba1—O4i | 54.85 (5) | O33—Y15—O29iii | 109.61 (6) |
O32ii—Ba1—O4i | 84.19 (5) | O27iii—Y15—O29iii | 74.46 (6) |
O8—Ba1—O4i | 172.47 (5) | O24iii—Y15—O29iii | 73.58 (6) |
O3—Ba1—O4i | 69.12 (5) | O21—Y15—O29iii | 120.73 (6) |
O5—Ba1—O4i | 119.52 (5) | O33—Y15—O31 | 71.83 (6) |
O17—Ba1—O12 | 90.81 (5) | O27iii—Y15—O31 | 100.32 (6) |
O11i—Ba1—O12 | 65.77 (5) | O24iii—Y15—O31 | 123.73 (6) |
O19—Ba1—O12 | 53.63 (4) | O21—Y15—O31 | 73.98 (6) |
O14—Ba1—O12 | 118.59 (5) | O29iii—Y15—O31 | 161.71 (6) |
O32ii—Ba1—O12 | 121.94 (5) | O33—Y15—O4ix | 75.92 (6) |
O8—Ba1—O12 | 65.98 (5) | O27iii—Y15—O4ix | 92.57 (6) |
O3—Ba1—O12 | 52.51 (4) | O24iii—Y15—O4ix | 136.88 (6) |
O5—Ba1—O12 | 118.90 (5) | O21—Y15—O4ix | 149.68 (6) |
O4i—Ba1—O12 | 121.55 (5) | O29iii—Y15—O4ix | 83.02 (6) |
O17—Ba1—O2i | 88.07 (5) | O31—Y15—O4ix | 79.68 (6) |
O11i—Ba1—O2i | 122.33 (5) | O27iii—Y16—O13viii | 172.57 (6) |
O19—Ba1—O2i | 117.32 (5) | O27iii—Y16—O22xi | 109.86 (6) |
O14—Ba1—O2i | 52.26 (5) | O13viii—Y16—O22xi | 76.11 (6) |
O32ii—Ba1—O2i | 66.56 (5) | O27iii—Y16—O22 | 75.36 (6) |
O8—Ba1—O2i | 120.61 (5) | O13viii—Y16—O22 | 102.30 (6) |
O3—Ba1—O2i | 120.81 (5) | O22xi—Y16—O22 | 77.17 (6) |
O5—Ba1—O2i | 67.87 (5) | O27iii—Y16—O15xi | 76.29 (6) |
O4i—Ba1—O2i | 51.95 (5) | O13viii—Y16—O15xi | 110.19 (6) |
O12—Ba1—O2i | 170.28 (4) | O22xi—Y16—O15xi | 73.17 (6) |
O17—Ba1—O31ii | 171.58 (5) | O22—Y16—O15xi | 128.31 (6) |
O11i—Ba1—O31ii | 51.27 (5) | O27iii—Y16—O2ix | 102.52 (6) |
O19—Ba1—O31ii | 120.95 (5) | O13viii—Y16—O2ix | 76.41 (6) |
O14—Ba1—O31ii | 115.88 (5) | O22xi—Y16—O2ix | 126.26 (6) |
O32ii—Ba1—O31ii | 51.38 (5) | O22—Y16—O2ix | 154.03 (6) |
O8—Ba1—O31ii | 120.55 (4) | O15xi—Y16—O2ix | 74.45 (6) |
O3—Ba1—O31ii | 65.30 (5) | O27iii—Y16—O32 | 101.72 (6) |
O5—Ba1—O31ii | 117.09 (5) | O13viii—Y16—O32 | 70.85 (5) |
O4i—Ba1—O31ii | 61.03 (5) | O22xi—Y16—O32 | 130.53 (5) |
O12—Ba1—O31ii | 93.83 (5) | O22—Y16—O32 | 75.19 (5) |
O2i—Ba1—O31ii | 88.51 (5) | O15xi—Y16—O32 | 153.20 (6) |
O16—Y1—O33ii | 164.90 (6) | O2ix—Y16—O32 | 80.06 (6) |
O16—Y1—O7i | 117.27 (6) | O4i—Si1—O6iii | 107.60 (10) |
O33ii—Y1—O7i | 76.22 (6) | O4i—Si1—O14 | 112.98 (10) |
O16—Y1—O9 | 75.36 (6) | O6iii—Si1—O14 | 106.32 (9) |
O33ii—Y1—O9 | 116.75 (6) | O4i—Si1—O2i | 112.40 (10) |
O7i—Y1—O9 | 74.38 (6) | O6iii—Si1—O2i | 110.10 (10) |
O16—Y1—O1iii | 74.23 (6) | O14—Si1—O2i | 107.27 (9) |
O33ii—Y1—O1iii | 103.99 (6) | O18—Si2—O19 | 107.53 (9) |
O7i—Y1—O1iii | 77.49 (6) | O18—Si2—O3 | 112.15 (9) |
O9—Y1—O1iii | 121.91 (6) | O19—Si2—O3 | 110.27 (9) |
O16—Y1—O3 | 96.07 (6) | O18—Si2—O12 | 107.58 (9) |
O33ii—Y1—O3 | 78.37 (6) | O19—Si2—O12 | 109.31 (9) |
O7i—Y1—O3 | 129.56 (6) | O3—Si2—O12 | 109.91 (9) |
O9—Y1—O3 | 79.47 (6) | O30viii—Si3—O8 | 114.47 (9) |
O1iii—Y1—O3 | 151.51 (6) | O30viii—Si3—O17 | 109.39 (9) |
O16—Y1—O4i | 95.15 (6) | O8—Si3—O17 | 108.02 (9) |
O33ii—Y1—O4i | 70.09 (5) | O30viii—Si3—O5 | 109.38 (9) |
O7i—Y1—O4i | 129.53 (6) | O8—Si3—O5 | 108.41 (9) |
O9—Y1—O4i | 155.15 (6) | O17—Si3—O5 | 106.90 (9) |
O1iii—Y1—O4i | 75.60 (5) | O31—Si4—O11ix | 109.95 (11) |
O3—Y1—O4i | 78.78 (6) | O31—Si4—O32 | 111.84 (10) |
O15—Y2—O13iv | 164.19 (6) | O11ix—Si4—O32 | 109.85 (10) |
O15—Y2—O10 | 80.50 (6) | O31—Si4—O25 | 105.96 (10) |
O13iv—Y2—O10 | 114.60 (6) | O11ix—Si4—O25 | 109.90 (10) |
O15—Y2—O6iv | 106.62 (6) | O32—Si4—O25 | 109.25 (9) |
O13iv—Y2—O6iv | 75.30 (6) | Y3v—O1—Y1vi | 99.97 (6) |
O10—Y2—O6iv | 72.67 (6) | Y4i—O1—Y7 | 106.13 (6) |
O15—Y2—O5 | 107.69 (6) | Y3v—O1—Y7 | 103.68 (6) |
O13iv—Y2—O5 | 80.07 (6) | Y1vi—O1—Y7 | 103.92 (6) |
O10—Y2—O5 | 82.76 (6) | Si1iv—O2—Y16viii | 125.68 (10) |
O6iv—Y2—O5 | 133.27 (6) | Si1iv—O2—Y2iv | 142.19 (10) |
O15—Y2—O2i | 89.15 (6) | Y16viii—O2—Y2iv | 91.86 (6) |
O13iv—Y2—O2i | 76.91 (6) | Si1iv—O2—Ba1iv | 72.88 (7) |
O10—Y2—O2i | 164.80 (6) | Y16viii—O2—Ba1iv | 102.67 (6) |
O6iv—Y2—O2i | 121.37 (6) | Y2iv—O2—Ba1iv | 96.77 (6) |
O5—Y2—O2i | 89.90 (6) | Si2—O3—Y6i | 140.38 (10) |
O7—Y3—O7v | 74.11 (7) | Si2—O3—Y1 | 129.18 (9) |
O7—Y3—O9vi | 112.65 (6) | Y6i—O3—Y1 | 88.78 (5) |
O7v—Y3—O9vi | 75.50 (6) | Si2—O3—Ba1 | 77.07 (7) |
O7—Y3—O1v | 78.85 (6) | Y6i—O3—Ba1 | 103.76 (6) |
O7v—Y3—O1v | 112.62 (6) | Y1—O3—Ba1 | 108.66 (6) |
O9vi—Y3—O1v | 167.88 (6) | Si1iv—O4—Y15viii | 140.05 (11) |
O7—Y3—O28vii | 77.47 (6) | Si1iv—O4—Y1iv | 128.30 (10) |
O7v—Y3—O28vii | 128.51 (6) | Y15viii—O4—Y1iv | 90.11 (6) |
O9vi—Y3—O28vii | 77.21 (6) | Si1iv—O4—Ba1iv | 75.63 (7) |
O1v—Y3—O28vii | 102.63 (6) | Y15viii—O4—Ba1iv | 111.80 (6) |
O7—Y3—O8v | 136.24 (6) | Y1iv—O4—Ba1iv | 100.26 (6) |
O7v—Y3—O8v | 82.52 (6) | Si3—O5—Y2 | 131.00 (10) |
O9vi—Y3—O8v | 95.99 (6) | Si3—O5—Y5iv | 135.25 (9) |
O1v—Y3—O8v | 76.80 (6) | Y2—O5—Y5iv | 93.69 (6) |
O28vii—Y3—O8v | 143.34 (6) | Si3—O5—Ba1 | 75.18 (7) |
O1iv—Y4—O29viii | 102.44 (6) | Y2—O5—Ba1 | 103.67 (6) |
O1iv—Y4—O10 | 173.96 (6) | Y5iv—O5—Ba1 | 99.19 (6) |
O29viii—Y4—O10 | 79.72 (6) | Si1vi—O6—Y2i | 107.89 (8) |
O1iv—Y4—O11 | 85.27 (7) | Si1vi—O6—Y4i | 110.09 (9) |
O29viii—Y4—O11 | 83.33 (6) | Y2i—O6—Y4i | 104.79 (7) |
O10—Y4—O11 | 100.62 (7) | Si1vi—O6—Y8 | 115.51 (9) |
O1iv—Y4—O6iv | 103.27 (6) | Y2i—O6—Y8 | 101.15 (6) |
O29viii—Y4—O6iv | 113.18 (6) | Y4i—O6—Y8 | 116.09 (7) |
O10—Y4—O6iv | 70.74 (6) | Y3—O7—Y3v | 105.89 (7) |
O11—Y4—O6iv | 158.61 (7) | Y3—O7—Y1iv | 102.77 (7) |
O1iv—Y4—O12iv | 83.61 (6) | Y3v—O7—Y1iv | 105.20 (7) |
O29viii—Y4—O12iv | 167.30 (6) | Y3—O7—Y14viii | 106.45 (7) |
O10—Y4—O12iv | 95.40 (6) | Y3v—O7—Y14viii | 129.59 (8) |
O11—Y4—O12iv | 86.09 (7) | Y1iv—O7—Y14viii | 104.07 (6) |
O6iv—Y4—O12iv | 75.61 (6) | Si3—O8—Y3v | 128.47 (9) |
O9—Y5—O13 | 158.36 (6) | Si3—O8—Y7 | 133.04 (9) |
O9—Y5—O23 | 82.38 (6) | Y3v—O8—Y7 | 91.99 (5) |
O13—Y5—O23 | 113.58 (6) | Si3—O8—Ba1 | 78.32 (7) |
O9—Y5—O18 | 99.01 (6) | Y3v—O8—Ba1 | 112.96 (6) |
O13—Y5—O18 | 73.14 (6) | Y7—O8—Ba1 | 109.92 (6) |
O23—Y5—O18 | 74.20 (6) | Y5—O9—Y3iii | 114.47 (7) |
O9—Y5—O32ix | 119.60 (6) | Y5—O9—Y1 | 130.21 (7) |
O13—Y5—O32ix | 76.55 (6) | Y3iii—O9—Y1 | 103.02 (6) |
O23—Y5—O32ix | 90.16 (6) | Y5—O9—Y11 | 101.40 (6) |
O18—Y5—O32ix | 136.15 (6) | Y3iii—O9—Y11 | 101.04 (6) |
O9—Y5—O5i | 90.07 (6) | Y1—O9—Y11 | 102.27 (6) |
O13—Y5—O5i | 76.80 (6) | Y6—O10—Y2 | 124.30 (7) |
O23—Y5—O5i | 166.55 (6) | Y6—O10—Y4 | 111.88 (7) |
O18—Y5—O5i | 118.19 (6) | Y2—O10—Y4 | 111.63 (7) |
O32ix—Y5—O5i | 83.90 (6) | Y6—O10—Y13viii | 103.06 (6) |
O10—Y6—O33viii | 165.38 (6) | Y2—O10—Y13viii | 101.01 (6) |
O10—Y6—O26viii | 78.30 (6) | Y4—O10—Y13viii | 100.99 (6) |
O33viii—Y6—O26viii | 114.42 (6) | Si4viii—O11—Y4 | 143.51 (12) |
O10—Y6—O31viii | 115.27 (6) | Si4viii—O11—Ba1iv | 83.64 (8) |
O33viii—Y6—O31viii | 75.21 (6) | Y4—O11—Ba1iv | 110.42 (7) |
O26viii—Y6—O31viii | 81.58 (6) | Si2—O12—Y4i | 129.61 (10) |
O10—Y6—O30viii | 102.46 (6) | Si2—O12—Y7 | 139.00 (9) |
O33viii—Y6—O30viii | 74.70 (6) | Y4i—O12—Y7 | 91.21 (5) |
O26viii—Y6—O30viii | 77.67 (6) | Si2—O12—Y8 | 87.08 (7) |
O31viii—Y6—O30viii | 131.74 (7) | Y4i—O12—Y8 | 100.30 (6) |
O10—Y6—O3iv | 88.57 (6) | Y7—O12—Y8 | 89.28 (5) |
O33viii—Y6—O3iv | 81.09 (6) | Si2—O12—Ba1 | 72.27 (6) |
O26viii—Y6—O3iv | 159.14 (6) | Y4i—O12—Ba1 | 97.04 (6) |
O31viii—Y6—O3iv | 89.66 (6) | Y7—O12—Ba1 | 102.71 (5) |
O30viii—Y6—O3iv | 121.43 (6) | Y8—O12—Ba1 | 158.69 (6) |
O24—Y7—O20vi | 75.98 (6) | Y2i—O13—Y16ix | 111.58 (7) |
O24—Y7—O16vi | 122.82 (6) | Y2i—O13—Y5 | 106.46 (7) |
O20vi—Y7—O16vi | 76.51 (6) | Y16ix—O13—Y5 | 111.48 (7) |
O24—Y7—O1 | 164.43 (6) | Y2i—O13—Y8 | 110.63 (7) |
O20vi—Y7—O1 | 113.49 (6) | Y16ix—O13—Y8 | 105.63 (6) |
O16vi—Y7—O1 | 72.41 (6) | Y5—O13—Y8 | 111.16 (7) |
O24—Y7—O21vi | 73.43 (6) | Si1—O14—Y9 | 126.47 (9) |
O20vi—Y7—O21vi | 113.78 (6) | Si1—O14—Y10 | 129.76 (9) |
O16vi—Y7—O21vi | 73.56 (6) | Y9—O14—Y10 | 100.68 (6) |
O1—Y7—O21vi | 111.28 (6) | Si1—O14—Ba1 | 82.27 (7) |
O24—Y7—O8 | 95.10 (6) | Y9—O14—Ba1 | 102.19 (6) |
O20vi—Y7—O8 | 83.28 (6) | Y10—O14—Ba1 | 105.96 (6) |
O16vi—Y7—O8 | 129.72 (6) | Y2—O15—Y9 | 114.18 (7) |
O1—Y7—O8 | 74.59 (5) | Y2—O15—Y13viii | 104.01 (6) |
O21vi—Y7—O8 | 155.33 (6) | Y9—O15—Y13viii | 104.44 (7) |
O24—Y7—O12 | 90.20 (6) | Y2—O15—Y16xi | 125.53 (7) |
O20vi—Y7—O12 | 156.93 (6) | Y9—O15—Y16xi | 104.76 (6) |
O16vi—Y7—O12 | 126.50 (6) | Y13viii—O15—Y16xi | 101.29 (6) |
O1—Y7—O12 | 76.64 (5) | Y10—O16—Y1 | 122.70 (7) |
O21vi—Y7—O12 | 78.69 (6) | Y10—O16—Y11 | 107.97 (7) |
O8—Y7—O12 | 79.60 (6) | Y1—O16—Y11 | 108.19 (7) |
O21vi—Y8—O27 | 80.79 (6) | Y10—O16—Y7iii | 105.58 (7) |
O21vi—Y8—O13 | 166.37 (6) | Y1—O16—Y7iii | 107.98 (7) |
O27—Y8—O13 | 112.37 (6) | Y11—O16—Y7iii | 102.64 (6) |
O21vi—Y8—O22vi | 104.62 (6) | Si3—O17—Y9 | 131.87 (9) |
O27—Y8—O22vi | 76.04 (6) | Si3—O17—Y12 | 125.83 (9) |
O13—Y8—O22vi | 76.40 (6) | Y9—O17—Y12 | 97.30 (6) |
O21vi—Y8—O18 | 117.22 (6) | Si3—O17—Ba1 | 84.34 (7) |
O27—Y8—O18 | 74.62 (6) | Y9—O17—Ba1 | 105.04 (6) |
O13—Y8—O18 | 71.48 (6) | Y12—O17—Ba1 | 106.08 (6) |
O22vi—Y8—O18 | 123.05 (6) | Si2—O18—Y5 | 117.33 (9) |
O21vi—Y8—O6 | 94.41 (6) | Si2—O18—Y8 | 105.61 (8) |
O27—Y8—O6 | 174.58 (6) | Y5—O18—Y8 | 103.00 (6) |
O13—Y8—O6 | 72.59 (6) | Si2—O18—Y13 | 121.35 (9) |
O22vi—Y8—O6 | 107.80 (6) | Y5—O18—Y13 | 105.44 (6) |
O18—Y8—O6 | 105.67 (6) | Y8—O18—Y13 | 101.38 (6) |
O21vi—Y8—O12 | 76.10 (6) | Si2—O19—Y10 | 127.62 (9) |
O27—Y8—O12 | 108.64 (5) | Si2—O19—Y12 | 127.79 (9) |
O13—Y8—O12 | 101.78 (5) | Y10—O19—Y12 | 99.39 (6) |
O22vi—Y8—O12 | 175.29 (5) | Si2—O19—Ba1 | 82.94 (7) |
O18—Y8—O12 | 59.70 (5) | Y10—O19—Ba1 | 107.35 (6) |
O6—Y8—O12 | 67.50 (5) | Y12—O19—Ba1 | 105.67 (6) |
O15—Y9—O23viii | 80.64 (6) | Y7iii—O20—Y14x | 129.43 (7) |
O15—Y9—O22 | 78.25 (6) | Y7iii—O20—Y11 | 104.78 (6) |
O23viii—Y9—O22 | 103.77 (6) | Y14x—O20—Y11 | 104.63 (6) |
O15—Y9—O25 | 177.52 (6) | Y7iii—O20—Y14 | 104.94 (6) |
O23viii—Y9—O25 | 99.28 (6) | Y14x—O20—Y14 | 98.81 (6) |
O22—Y9—O25 | 99.39 (6) | Y11—O20—Y14 | 114.69 (7) |
O15—Y9—O17 | 105.18 (6) | Y8iii—O21—Y10 | 119.84 (7) |
O23viii—Y9—O17 | 85.86 (6) | Y8iii—O21—Y7iii | 115.47 (7) |
O22—Y9—O17 | 170.26 (6) | Y10—O21—Y7iii | 101.50 (6) |
O25—Y9—O17 | 77.27 (6) | Y8iii—O21—Y15 | 98.47 (6) |
O15—Y9—O14 | 104.95 (6) | Y10—O21—Y15 | 117.68 (7) |
O23viii—Y9—O14 | 166.38 (6) | Y7iii—O21—Y15 | 103.42 (6) |
O22—Y9—O14 | 89.61 (6) | Y9—O22—Y8iii | 115.09 (7) |
O25—Y9—O14 | 75.67 (6) | Y9—O22—Y16xi | 103.81 (6) |
O17—Y9—O14 | 80.71 (6) | Y8iii—O22—Y16xi | 101.78 (6) |
O16—Y10—O26 | 77.73 (6) | Y9—O22—Y16 | 128.94 (7) |
O16—Y10—O21 | 79.11 (6) | Y8iii—O22—Y16 | 100.83 (6) |
O26—Y10—O21 | 111.79 (6) | Y16xi—O22—Y16 | 102.83 (6) |
O16—Y10—O25 | 176.38 (6) | Y9ix—O23—Y5 | 115.19 (7) |
O26—Y10—O25 | 101.57 (6) | Y9ix—O23—Y11 | 127.28 (7) |
O21—Y10—O25 | 104.39 (6) | Y5—O23—Y11 | 100.19 (6) |
O16—Y10—O14 | 105.23 (6) | Y9ix—O23—Y13 | 101.97 (6) |
O26—Y10—O14 | 163.87 (6) | Y5—O23—Y13 | 110.62 (7) |
O21—Y10—O14 | 84.29 (6) | Y11—O23—Y13 | 100.31 (6) |
O25—Y10—O14 | 74.45 (6) | Y12—O24—Y7 | 124.75 (8) |
O16—Y10—O19 | 102.02 (6) | Y12—O24—Y15vi | 107.30 (7) |
O26—Y10—O19 | 86.37 (6) | Y7—O24—Y15vi | 110.31 (7) |
O21—Y10—O19 | 161.43 (6) | Y12—O24—Y14vi | 104.19 (6) |
O25—Y10—O19 | 74.37 (5) | Y7—O24—Y14vi | 106.85 (6) |
O14—Y10—O19 | 77.51 (6) | Y15vi—O24—Y14vi | 100.67 (6) |
O16—Y10—O31 | 123.07 (6) | Si4—O25—Y9 | 116.53 (8) |
O26—Y10—O31 | 71.57 (6) | Si4—O25—Y12 | 114.63 (8) |
O21—Y10—O31 | 69.97 (6) | Y9—O25—Y12 | 106.31 (6) |
O25—Y10—O31 | 59.63 (5) | Si4—O25—Y10 | 105.81 (8) |
O14—Y10—O31 | 117.33 (5) | Y9—O25—Y10 | 106.03 (6) |
O19—Y10—O31 | 121.98 (6) | Y12—O25—Y10 | 106.82 (6) |
O20—Y11—O16 | 75.89 (6) | Y10—O26—Y6ix | 112.77 (7) |
O20—Y11—O28ix | 78.36 (6) | Y10—O26—Y13 | 125.02 (7) |
O16—Y11—O28ix | 125.24 (6) | Y6ix—O26—Y13 | 104.14 (7) |
O20—Y11—O23 | 162.10 (6) | Y10—O26—Y11 | 102.55 (6) |
O16—Y11—O23 | 122.00 (6) | Y6ix—O26—Y11 | 108.66 (6) |
O28ix—Y11—O23 | 90.02 (6) | Y13—O26—Y11 | 102.45 (6) |
O20—Y11—O9 | 113.46 (6) | Y16vi—O27—Y15vi | 120.90 (7) |
O16—Y11—O9 | 72.64 (6) | Y16vi—O27—Y8 | 106.02 (7) |
O28ix—Y11—O9 | 74.83 (6) | Y15vi—O27—Y8 | 101.61 (6) |
O23—Y11—O9 | 75.75 (5) | Y16vi—O27—Y13 | 106.97 (6) |
O20—Y11—O26 | 109.58 (5) | Y15vi—O27—Y13 | 109.56 (7) |
O16—Y11—O26 | 71.68 (6) | Y8—O27—Y13 | 111.61 (7) |
O28ix—Y11—O26 | 163.06 (6) | Y12—O28—Y3vii | 126.58 (7) |
O23—Y11—O26 | 78.39 (6) | Y12—O28—Y11viii | 124.62 (7) |
O9—Y11—O26 | 113.44 (5) | Y3vii—O28—Y11viii | 100.01 (6) |
O20—Y11—O30 | 72.21 (6) | Y12—O28—Y14vi | 99.94 (6) |
O16—Y11—O30 | 118.43 (6) | Y3vii—O28—Y14vi | 100.67 (6) |
O28ix—Y11—O30 | 97.75 (6) | Y11viii—O28—Y14vi | 98.62 (6) |
O23—Y11—O30 | 96.28 (5) | Y4ix—O29—Y12 | 119.57 (7) |
O9—Y11—O30 | 168.90 (5) | Y4ix—O29—Y13 | 102.27 (6) |
O26—Y11—O30 | 71.65 (5) | Y12—O29—Y13 | 118.37 (7) |
O24—Y12—O28 | 81.93 (6) | Y4ix—O29—Y15vi | 113.01 (7) |
O24—Y12—O29 | 78.96 (6) | Y12—O29—Y15vi | 100.15 (6) |
O28—Y12—O29 | 105.13 (6) | Y13—O29—Y15vi | 102.53 (6) |
O24—Y12—O25 | 177.11 (6) | Si3ix—O30—Y6ix | 115.21 (9) |
O28—Y12—O25 | 99.85 (6) | Si3ix—O30—Y11 | 119.79 (9) |
O29—Y12—O25 | 102.67 (6) | Y6ix—O30—Y11 | 100.95 (6) |
O24—Y12—O19 | 103.26 (6) | Si3ix—O30—Y14 | 115.80 (8) |
O28—Y12—O19 | 164.10 (6) | Y6ix—O30—Y14 | 100.86 (6) |
O29—Y12—O19 | 90.66 (6) | Y11—O30—Y14 | 101.37 (6) |
O25—Y12—O19 | 74.42 (5) | Si4—O31—Y6ix | 124.64 (10) |
O24—Y12—O17 | 102.60 (6) | Si4—O31—Y15 | 136.94 (10) |
O28—Y12—O17 | 87.72 (6) | Y6ix—O31—Y15 | 98.23 (6) |
O29—Y12—O17 | 167.12 (6) | Si4—O31—Y10 | 88.42 (8) |
O25—Y12—O17 | 75.27 (5) | Y6ix—O31—Y10 | 91.53 (6) |
O19—Y12—O17 | 76.51 (6) | Y15—O31—Y10 | 94.93 (7) |
O27—Y13—O26 | 160.42 (6) | Si4—O31—Ba1xii | 67.62 (7) |
O27—Y13—O15ix | 74.71 (6) | Y6ix—O31—Ba1xii | 97.93 (6) |
O26—Y13—O15ix | 124.66 (6) | Y15—O31—Ba1xii | 105.91 (6) |
O27—Y13—O10ix | 118.30 (6) | Y10—O31—Ba1xii | 155.51 (7) |
O26—Y13—O10ix | 74.01 (6) | Si4—O32—Y5viii | 129.38 (9) |
O15ix—Y13—O10ix | 74.47 (5) | Si4—O32—Y16 | 130.79 (9) |
O27—Y13—O29 | 73.44 (6) | Y5viii—O32—Y16 | 95.18 (6) |
O26—Y13—O29 | 96.89 (6) | Si4—O32—Ba1xii | 80.42 (7) |
O15ix—Y13—O29 | 117.45 (6) | Y5viii—O32—Ba1xii | 107.55 (6) |
O10ix—Y13—O29 | 75.62 (6) | Y16—O32—Ba1xii | 107.95 (6) |
O27—Y13—O23 | 107.38 (5) | Y15—O33—Y6ix | 111.69 (7) |
O26—Y13—O23 | 78.84 (5) | Y15—O33—Y1xii | 117.26 (7) |
O15ix—Y13—O23 | 72.93 (6) | Y6ix—O33—Y1xii | 105.23 (7) |
O10ix—Y13—O23 | 112.50 (5) | Y15—O33—Y14 | 104.09 (6) |
O29—Y13—O23 | 168.89 (6) | Y6ix—O33—Y14 | 113.43 (7) |
O27—Y13—O18 | 72.16 (6) | Y1xii—O33—Y14 | 105.22 (6) |
O26—Y13—O18 | 93.80 (6) |
Symmetry codes: (i) −x, y−1/2, −z+1/2; (ii) x−1, y, z; (iii) x, −y+1/2, z−1/2; (iv) −x, y+1/2, −z+1/2; (v) −x, −y+1, −z+1; (vi) x, −y+1/2, z+1/2; (vii) −x+1, −y+1, −z+1; (viii) −x+1, y+1/2, −z+1/2; (ix) −x+1, y−1/2, −z+1/2; (x) −x+1, −y, −z; (xi) −x+1, −y+1, −z; (xii) x+1, y, z. |
Acknowledgements
The authors would like to thank Takashi Kamaya for conducting the EPMA analysis.
Funding information
This work was supported in part by Mitsubishi Chemical Corporation (a joint research of Tohoku University and Mitsubishi Chemical Corporation, J190002825). RS was partly supported by the Project to Promote Gender Equality and Female Researchers of the Tohoku University Center for Gender Equality Promotion, Japan and the IMRAM project of the Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Japan.
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