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As part of a programme to study structural phase transitions in strontium tellurite, SrTeO3, (STO), the structure of the β-form has been determined at 473 K using single-crystal analysis. Both the structural and non-linear optical measurements indicate an α–β first-order phase-transition temperature that is close to 363 K on heating and 308 K on cooling. The structure of the β-phase is monoclinic (C2/c) and does not differ essentially from the α-phase (C2) configuration. During the α–β phase transition there is a slight rearrangement of the cation building blocks [n-vertex SrOn polyhedra (n = 6, 7 or 8) and TeO3 pyramids]; this phase transformation can be described by a displacive mechanism.
Supporting information
Key indicators
- Single-crystal X-ray study
- T = 473 K
- Mean (e-O) = 0.010 Å
- R factor = 0.039
- wR factor = 0.086
- Data-to-parameter ratio = 36.3
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT432_ALERT_2_A Short Inter X...Y Contact Te3 .. O11 .. 2.95 Ang.
| Author Response: see _publ_section_comment .
|
PROBLEM: Short Inter X...Y Contact Te6 .. O32 .. 2.79 Ang.
RESPONSE: see _publ_section_comment .
see _publ_section_comment .
PROBLEM: Short Inter X...Y Contact Te6 .. O33 .. 2.85 Ang.
RESPONSE: see _publ_section_comment .
see _publ_section_comment .
PLAT432_ALERT_2_A Short Inter X...Y Contact Te6 .. O32 .. 2.79 Ang.
| Author Response: see _publ_section_comment .
|
PROBLEM: Short Inter X...Y Contact Te6 .. O32 .. 2.79 Ang.
RESPONSE: see _publ_section_comment .
see _publ_section_comment .
PROBLEM: Short Inter X...Y Contact Te6 .. O33 .. 2.85 Ang.
RESPONSE: see _publ_section_comment .
see _publ_section_comment .
PLAT432_ALERT_2_A Short Inter X...Y Contact Te6 .. O33 .. 2.85 Ang.
| Author Response: see _publ_section_comment .
|
PROBLEM: Short Inter X...Y Contact Te6 .. O32 .. 2.79 Ang.
RESPONSE: see _publ_section_comment .
see _publ_section_comment .
PROBLEM: Short Inter X...Y Contact Te6 .. O33 .. 2.85 Ang.
RESPONSE: see _publ_section_comment .
see _publ_section_comment .
Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact Te5 .. O12 .. 3.24 Ang.
| Author Response: see _publ_section_comment .
|
PROBLEM: Short Inter X...Y Contact Te6 .. O32 .. 2.79 Ang.
RESPONSE: see _publ_section_comment .
see _publ_section_comment .
PROBLEM: Short Inter X...Y Contact Te6 .. O33 .. 2.85 Ang.
RESPONSE: see _publ_section_comment .
see _publ_section_comment .
Alert level C
CELLV02_ALERT_1_C The supplied cell volume s.u. differs from that
calculated from the cell parameter s.u.'s by > 2
Calculated cell volume su = 18.09
Cell volume su given = 15.00
GOODF01_ALERT_2_C The least squares goodness of fit parameter lies
outside the range 0.80 <> 2.00
Goodness of fit given = 0.720
RADNW01_ALERT_1_C The radiation wavelength lies outside the expected range
for the supplied radiation type. Expected range 0.56080-0.56085
Wavelength given = 0.56086
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.92 Ratio
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Te1
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Te2
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Te3
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Te5
PLAT430_ALERT_2_C Short Inter D...A Contact O32 .. O61 .. 2.88 Ang.
PLAT430_ALERT_2_C Short Inter D...A Contact O51 .. O61 .. 2.89 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact Te5 .. O31 .. 3.36 Ang.
| Author Response: see _publ_section_comment .
|
PROBLEM: Short Inter X...Y Contact Te6 .. O32 .. 2.79 Ang.
RESPONSE: see _publ_section_comment .
see _publ_section_comment .
PROBLEM: Short Inter X...Y Contact Te6 .. O33 .. 2.85 Ang.
RESPONSE: see _publ_section_comment .
see _publ_section_comment .
PLAT432_ALERT_2_C Short Inter X...Y Contact Te6 .. O33 .. 3.33 Ang.
| Author Response: see _publ_section_comment .
|
PROBLEM: Short Inter X...Y Contact Te6 .. O32 .. 2.79 Ang.
RESPONSE: see _publ_section_comment .
see _publ_section_comment .
PROBLEM: Short Inter X...Y Contact Te6 .. O33 .. 2.85 Ang.
RESPONSE: see _publ_section_comment .
see _publ_section_comment .
Alert level G
ABSTM02_ALERT_3_G The ratio of expected to reported Tmax/Tmin(RR) is > 2.00
Tmin and Tmax reported: 0.139 0.386
Tmin and Tmax expected: 0.054 0.336
RR = 2.222
Please check that your absorption correction is appropriate.
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 23.97
From the CIF: _reflns_number_total 6672
From the CIF: _diffrn_reflns_limit_ max hkl 36. 8. 36.
From the CIF: _diffrn_reflns_limit_ min hkl -36. 0. 0.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 40. 8. 41.
Calculated minimum hkl -40. -8. -41.
3 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
17 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
14 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: CAD-4-PC Manual (Enraf–Nonius ,1993); cell refinement: CAD-4-PC Manual; data reduction: CAD-4-PC Manual; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2005); software used to prepare material for publication: CIFTAB (Sheldrick, 1997) and SHELXL97.
Crystal data top
SrTeO3 | F(000) = 5472 |
Mr = 263.22 | Dx = 4.826 Mg m−3 |
Monoclinic, C2/c | Ag Kα radiation, λ = 0.56086 Å |
Hall symbol: -C 2yc | Cell parameters from 24 reflections |
a = 28.206 (6) Å | θ = 12.4–14.7° |
b = 5.921 (1) Å | µ = 12.13 mm−1 |
c = 28.528 (6) Å | T = 473 K |
β = 114.16 (3)° | Prism, colourless |
V = 4347.1 (15) Å3 | 0.24 × 0.22 × 0.09 mm |
Z = 48 | |
Data collection top
Enraf–Nonius CAD-4 with high-temperature device diffractometer | 1757 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.090 |
β-filter monochromator | θmax = 24.0°, θmin = 2.1° |
ω/2θ scans | h = −36→36 |
Absorption correction: analytical Alcock, 1970 | k = 0→8 |
Tmin = 0.139, Tmax = 0.386 | l = 0→36 |
6803 measured reflections | 3 standard reflections every 60 min |
6672 independent reflections | intensity decay: none |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.039 | w = 1/[σ2(Fo2) + (0.0358P)2] |
wR(F2) = 0.086 | (Δ/σ)max = 0.001 |
S = 0.72 | Δρmax = 2.99 e Å−3 |
6672 reflections | Δρmin = −1.97 e Å−3 |
184 parameters | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.000095 (6) |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Te1 | 0.15574 (2) | 0.2512 (2) | 0.42644 (2) | 0.02470 (15) | |
Te2 | 0.41620 (3) | 0.27143 (19) | 0.17278 (3) | 0.02222 (17) | |
Te3 | 0.27695 (2) | 0.2585 (2) | 0.14025 (2) | 0.01944 (14) | |
Te4 | 0.00976 (3) | 0.2660 (2) | 0.11457 (3) | 0.03163 (18) | |
Te5 | 0.39888 (3) | 0.25554 (18) | 0.00100 (2) | 0.02630 (15) | |
Te6 | 0.30293 (3) | 0.2678 (2) | 0.29153 (2) | 0.01769 (15) | |
Sr1 | 0.16327 (3) | 0.2537 (3) | 0.28905 (3) | 0.02105 (17) | |
Sr2 | 0.44114 (4) | 0.2802 (2) | 0.44539 (3) | 0.0223 (2) | |
Sr3 | 0.14637 (4) | 0.2758 (2) | 0.13753 (3) | 0.0289 (2) | |
Sr4 | 0.42967 (3) | 0.2404 (3) | 0.30280 (3) | 0.0239 (2) | |
Sr5 | 0.29752 (3) | 0.2539 (3) | 0.42372 (3) | 0.02285 (18) | |
Sr6 | 0.2500 | 0.2500 | 0.0000 | 0.0299 (3) | |
Sr7 | 0.0000 | 0.2184 (3) | 0.2500 | 0.0256 (4) | |
O11 | 0.1947 (3) | 0.2012 (17) | 0.3885 (3) | 0.044 (2)* | |
O12 | 0.1722 (5) | 0.543 (2) | 0.4450 (4) | 0.065 (3)* | |
O13 | 0.1948 (4) | 0.1051 (16) | 0.4873 (3) | 0.040 (2)* | |
O21 | 0.4073 (4) | 0.4764 (14) | 0.2179 (3) | 0.031 (2)* | |
O22 | 0.4840 (4) | 0.3537 (17) | 0.1869 (3) | 0.045 (2)* | |
O23 | 0.4205 (4) | 0.0166 (17) | 0.2119 (4) | 0.044 (3)* | |
O31 | 0.2278 (3) | 0.3094 (15) | 0.0746 (3) | 0.037 (2)* | |
O32 | 0.2442 (4) | 0.0133 (16) | 0.1555 (4) | 0.040 (2)* | |
O33 | 0.2551 (4) | 0.4745 (16) | 0.1724 (4) | 0.040 (2)* | |
O41 | 0.0555 (4) | 0.4824 (15) | 0.1117 (4) | 0.035 (2)* | |
O42 | 0.0251 (5) | 0.337 (2) | 0.1799 (4) | 0.070 (3)* | |
O43 | 0.0541 (4) | 0.0238 (15) | 0.1243 (3) | 0.030 (2)* | |
O51 | 0.3718 (3) | 0.4512 (14) | −0.0558 (3) | 0.0264 (17)* | |
O52 | 0.3829 (4) | −0.0132 (15) | −0.0347 (3) | 0.035 (2)* | |
O53 | 0.4672 (5) | 0.309 (2) | 0.0082 (4) | 0.077 (4)* | |
O61 | 0.3435 (3) | 0.2248 (15) | 0.3616 (2) | 0.0287 (16)* | |
O62 | 0.3410 (3) | 0.5148 (13) | 0.2862 (3) | 0.0234 (17)* | |
O63 | 0.3394 (4) | 0.0479 (15) | 0.2729 (3) | 0.030 (2)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Te1 | 0.0219 (3) | 0.0287 (4) | 0.0266 (3) | −0.0018 (8) | 0.0132 (2) | −0.0022 (6) |
Te2 | 0.0194 (3) | 0.0236 (4) | 0.0259 (3) | −0.0025 (5) | 0.0116 (2) | −0.0021 (5) |
Te3 | 0.0157 (3) | 0.0187 (3) | 0.0244 (3) | −0.0010 (6) | 0.0088 (2) | −0.0045 (6) |
Te4 | 0.0227 (4) | 0.0223 (4) | 0.0551 (4) | −0.0017 (6) | 0.0212 (3) | −0.0042 (5) |
Te5 | 0.0327 (4) | 0.0253 (4) | 0.0250 (3) | −0.0029 (6) | 0.0159 (3) | 0.0002 (5) |
Te6 | 0.0166 (3) | 0.0175 (4) | 0.0206 (2) | 0.0009 (5) | 0.0094 (2) | −0.0009 (4) |
Sr1 | 0.0276 (4) | 0.0166 (4) | 0.0226 (4) | −0.0016 (8) | 0.0140 (3) | 0.0004 (8) |
Sr2 | 0.0196 (4) | 0.0204 (6) | 0.0299 (4) | 0.0002 (5) | 0.0133 (3) | −0.0014 (5) |
Sr3 | 0.0331 (5) | 0.0269 (6) | 0.0255 (4) | 0.0036 (7) | 0.0109 (4) | 0.0003 (5) |
Sr4 | 0.0234 (4) | 0.0243 (5) | 0.0273 (4) | −0.0043 (8) | 0.0138 (3) | 0.0001 (7) |
Sr5 | 0.0215 (4) | 0.0253 (5) | 0.0244 (4) | 0.0033 (10) | 0.0121 (3) | 0.0028 (8) |
Sr6 | 0.0400 (7) | 0.0292 (8) | 0.0283 (6) | −0.0043 (15) | 0.0220 (5) | −0.0009 (13) |
Sr7 | 0.0284 (7) | 0.0225 (9) | 0.0354 (6) | 0.000 | 0.0227 (5) | 0.000 |
Geometric parameters (Å, º) top
Te1—O12 | 1.813 (12) | Sr3—O43 | 2.887 (10) |
Te1—O13 | 1.846 (9) | Sr3—O63i | 2.907 (9) |
Te1—O11 | 1.855 (9) | Sr3—O32 | 3.023 (11) |
Te2—O23 | 1.850 (10) | Sr3—O33 | 3.047 (11) |
Te2—O22 | 1.850 (10) | Sr3—O52vi | 3.045 (9) |
Te2—O21 | 1.859 (9) | Sr3—O61ii | 3.274 (9) |
Te3—O33 | 1.821 (10) | Sr4—O22iii | 2.425 (10) |
Te3—O31 | 1.843 (8) | Sr4—O43i | 2.563 (9) |
Te3—O32 | 1.866 (10) | Sr4—O63 | 2.594 (10) |
Te4—O42 | 1.783 (11) | Sr4—O21 | 2.640 (9) |
Te4—O41 | 1.844 (10) | Sr4—O42ii | 2.658 (13) |
Te4—O43 | 1.848 (9) | Sr4—O41ii | 2.761 (9) |
Te5—O52 | 1.844 (9) | Sr4—O23 | 2.829 (10) |
Te5—O51 | 1.881 (8) | Sr4—O62 | 2.856 (9) |
Te5—O53 | 1.878 (13) | Sr5—O32i | 2.584 (10) |
Te6—O62 | 1.856 (8) | Sr5—O61 | 2.596 (6) |
Te6—O63 | 1.867 (9) | Sr5—O13vii | 2.597 (9) |
Te6—O61 | 1.869 (6) | Sr5—O51v | 2.603 (9) |
Sr1—O63i | 2.460 (9) | Sr5—O52iv | 2.626 (9) |
Sr1—O21ii | 2.525 (10) | Sr5—O11 | 2.671 (9) |
Sr1—O62ii | 2.534 (8) | Sr5—O31ii | 2.733 (9) |
Sr1—O11 | 2.621 (8) | Sr5—O33ii | 3.020 (10) |
Sr1—O33ii | 2.678 (10) | Sr6—O12ii | 2.440 (12) |
Sr1—O23i | 2.820 (11) | Sr6—O12viii | 2.440 (12) |
Sr1—O32i | 2.879 (11) | Sr6—O31 | 2.476 (8) |
Sr2—O53iii | 2.381 (13) | Sr6—O31vi | 2.476 (8) |
Sr2—O41ii | 2.428 (9) | Sr6—O13ix | 2.552 (10) |
Sr2—O43i | 2.505 (9) | Sr6—O13i | 2.552 (10) |
Sr2—O52iv | 2.506 (9) | Sr7—O42x | 2.479 (12) |
Sr2—O51v | 2.510 (8) | Sr7—O42 | 2.479 (12) |
Sr2—O61 | 2.832 (7) | Sr7—O23i | 2.709 (11) |
Sr2—O53v | 2.932 (14) | Sr7—O23xi | 2.709 (11) |
Sr3—O51vi | 2.555 (8) | Sr7—O22ii | 2.728 (10) |
Sr3—O62ii | 2.571 (8) | Sr7—O22xii | 2.728 (10) |
Sr3—O41 | 2.657 (11) | Sr7—O21xii | 2.787 (9) |
Sr3—O61i | 2.673 (9) | Sr7—O21ii | 2.787 (9) |
| | | |
O12—Te1—O13 | 100.9 (5) | O32i—Sr5—O31ii | 124.0 (3) |
O12—Te1—O11 | 100.4 (5) | O61—Sr5—O31ii | 99.0 (3) |
O13—Te1—O11 | 101.8 (4) | O13vii—Sr5—O31ii | 102.1 (3) |
O23—Te2—O22 | 106.1 (5) | O51v—Sr5—O31ii | 146.5 (3) |
O23—Te2—O21 | 96.3 (4) | O52iv—Sr5—O31ii | 70.6 (3) |
O22—Te2—O21 | 95.6 (4) | O11—Sr5—O31ii | 69.1 (3) |
O33—Te3—O31 | 97.3 (4) | O32i—Sr5—O33ii | 69.7 (3) |
O33—Te3—O32 | 97.3 (4) | O61—Sr5—O33ii | 62.7 (3) |
O31—Te3—O32 | 97.3 (4) | O13vii—Sr5—O33ii | 151.3 (3) |
O42—Te4—O41 | 90.5 (5) | O51v—Sr5—O33ii | 128.5 (3) |
O42—Te4—O43 | 99.5 (5) | O52iv—Sr5—O33ii | 97.6 (3) |
O41—Te4—O43 | 95.9 (4) | O11—Sr5—O33ii | 62.6 (3) |
O62—Te6—O63 | 97.0 (4) | O31ii—Sr5—O33ii | 56.9 (2) |
O62—Te6—O61 | 94.2 (4) | O12ii—Sr6—O12viii | 180.0 (10) |
O63—Te6—O61 | 92.4 (4) | O12ii—Sr6—O31 | 89.8 (4) |
O63i—Sr1—O21ii | 127.8 (3) | O12viii—Sr6—O31 | 90.2 (4) |
O63i—Sr1—O62ii | 79.0 (3) | O12ii—Sr6—O31vi | 90.2 (4) |
O21ii—Sr1—O62ii | 79.0 (3) | O12viii—Sr6—O31vi | 89.8 (4) |
O63i—Sr1—O11 | 139.4 (3) | O31—Sr6—O31vi | 180.0 (3) |
O21ii—Sr1—O11 | 85.1 (3) | O12ii—Sr6—O13ix | 90.8 (4) |
O62ii—Sr1—O11 | 136.8 (3) | O12viii—Sr6—O13ix | 89.2 (4) |
O63i—Sr1—O33ii | 120.1 (3) | O31—Sr6—O13ix | 83.4 (3) |
O21ii—Sr1—O33ii | 98.5 (3) | O31vi—Sr6—O13ix | 96.6 (3) |
O62ii—Sr1—O33ii | 74.8 (3) | O12ii—Sr6—O13i | 89.2 (4) |
O11—Sr1—O33ii | 68.2 (3) | O12viii—Sr6—O13i | 90.8 (4) |
O63i—Sr1—O23i | 79.8 (3) | O31—Sr6—O13i | 96.6 (3) |
O21ii—Sr1—O23i | 74.2 (3) | O31vi—Sr6—O13i | 83.4 (3) |
O62ii—Sr1—O23i | 123.5 (3) | O13ix—Sr6—O13i | 180.0 (5) |
O11—Sr1—O23i | 89.2 (3) | O42x—Sr7—O42 | 147.1 (6) |
O33ii—Sr1—O23i | 157.0 (3) | O42x—Sr7—O23i | 87.4 (4) |
O63i—Sr1—O32i | 76.8 (3) | O42—Sr7—O23i | 71.1 (4) |
O21ii—Sr1—O32i | 153.9 (3) | O42x—Sr7—O23xi | 71.1 (4) |
O62ii—Sr1—O32i | 118.8 (3) | O42—Sr7—O23xi | 87.4 (4) |
O11—Sr1—O32i | 68.9 (3) | O23i—Sr7—O23xi | 98.6 (5) |
O33ii—Sr1—O32i | 70.8 (3) | O42x—Sr7—O22ii | 73.5 (4) |
O23i—Sr1—O32i | 106.1 (3) | O42—Sr7—O22ii | 137.0 (3) |
O53iii—Sr2—O41ii | 95.3 (4) | O23i—Sr7—O22ii | 111.4 (3) |
O53iii—Sr2—O43i | 90.1 (4) | O23xi—Sr7—O22ii | 131.9 (3) |
O41ii—Sr2—O43i | 81.7 (3) | O42x—Sr7—O22xii | 137.0 (3) |
O53iii—Sr2—O52iv | 125.7 (4) | O42—Sr7—O22xii | 73.5 (4) |
O41ii—Sr2—O52iv | 84.4 (3) | O23i—Sr7—O22xii | 131.9 (3) |
O43i—Sr2—O52iv | 142.7 (3) | O23xi—Sr7—O22xii | 111.4 (3) |
O53iii—Sr2—O51v | 128.7 (4) | O22ii—Sr7—O22xii | 75.4 (4) |
O41ii—Sr2—O51v | 134.0 (3) | O42x—Sr7—O21xii | 82.6 (3) |
O43i—Sr2—O51v | 85.3 (3) | O42—Sr7—O21xii | 114.8 (3) |
O52iv—Sr2—O51v | 79.8 (3) | O23i—Sr7—O21xii | 168.1 (3) |
O53iii—Sr2—O61 | 159.6 (3) | O23xi—Sr7—O21xii | 72.1 (3) |
O41ii—Sr2—O61 | 69.0 (3) | O22ii—Sr7—O21xii | 71.9 (3) |
O43i—Sr2—O61 | 75.3 (3) | O22xii—Sr7—O21xii | 59.8 (3) |
O52iv—Sr2—O61 | 67.5 (3) | O42x—Sr7—O21ii | 114.8 (3) |
O51v—Sr2—O61 | 65.1 (2) | O42—Sr7—O21ii | 82.6 (3) |
O53iii—Sr2—O53v | 70.0 (5) | O23i—Sr7—O21ii | 72.1 (3) |
O41ii—Sr2—O53v | 160.8 (4) | O23xi—Sr7—O21ii | 168.1 (3) |
O43i—Sr2—O53v | 85.8 (3) | O22ii—Sr7—O21ii | 59.8 (3) |
O52iv—Sr2—O53v | 114.1 (3) | O22xii—Sr7—O21ii | 71.9 (3) |
O51v—Sr2—O53v | 58.8 (3) | O21xii—Sr7—O21ii | 118.1 (4) |
O61—Sr2—O53v | 121.7 (3) | Te1—O11—Sr1 | 126.4 (4) |
O51vi—Sr3—O62ii | 111.2 (3) | Te1—O11—Sr5 | 125.0 (4) |
O51vi—Sr3—O41 | 100.3 (3) | Sr1—O11—Sr5 | 103.1 (3) |
O62ii—Sr3—O41 | 107.2 (3) | Te1—O12—Sr6i | 136.2 (6) |
O51vi—Sr3—O61i | 120.9 (2) | Te1—O13—Sr6ii | 127.9 (4) |
O62ii—Sr3—O61i | 127.8 (2) | Te1—O13—Sr5vii | 123.2 (5) |
O41—Sr3—O61i | 68.4 (3) | Sr6ii—O13—Sr5vii | 108.9 (3) |
O51vi—Sr3—O43 | 77.0 (3) | Te2—O21—Sr1i | 134.1 (4) |
O62ii—Sr3—O43 | 66.8 (3) | Te2—O21—Sr4 | 103.9 (4) |
O41—Sr3—O43 | 59.1 (2) | Sr1i—O21—Sr4 | 107.5 (3) |
O61i—Sr3—O43 | 127.0 (2) | Te2—O21—Sr7xiii | 100.9 (4) |
O51vi—Sr3—O63i | 176.3 (3) | Sr1i—O21—Sr7xiii | 107.2 (3) |
O62ii—Sr3—O63i | 70.6 (2) | Sr4—O21—Sr7xiii | 97.5 (3) |
O41—Sr3—O63i | 76.1 (3) | Te2—O22—Sr4iii | 148.3 (5) |
O61i—Sr3—O63i | 57.6 (2) | Te2—O22—Sr7xiii | 103.2 (4) |
O43—Sr3—O63i | 101.2 (3) | Sr4iii—O22—Sr7xiii | 104.6 (3) |
O51vi—Sr3—O32 | 73.3 (3) | Te2—O23—Sr7xiv | 127.8 (6) |
O62ii—Sr3—O32 | 75.3 (3) | Te2—O23—Sr1ii | 126.6 (5) |
O41—Sr3—O32 | 173.6 (3) | Sr7xiv—O23—Sr1ii | 101.3 (3) |
O61i—Sr3—O32 | 115.0 (2) | Te2—O23—Sr4 | 97.5 (4) |
O43—Sr3—O32 | 117.9 (3) | Sr7xiv—O23—Sr4 | 100.8 (3) |
O63i—Sr3—O32 | 110.4 (3) | Sr1ii—O23—Sr4 | 91.7 (3) |
O51vi—Sr3—O33 | 107.4 (3) | Te3—O31—Sr6 | 120.0 (4) |
O62ii—Sr3—O33 | 100.6 (3) | Te3—O31—Sr5i | 103.5 (3) |
O41—Sr3—O33 | 129.8 (3) | Sr6—O31—Sr5i | 108.2 (3) |
O61i—Sr3—O33 | 61.5 (2) | Te3—O32—Sr5ii | 110.5 (4) |
O43—Sr3—O33 | 167.2 (3) | Te3—O32—Sr1ii | 96.9 (4) |
O63i—Sr3—O33 | 75.0 (3) | Sr5ii—O32—Sr1ii | 98.6 (3) |
O32—Sr3—O33 | 54.3 (3) | Te3—O32—Sr3 | 93.7 (4) |
O51vi—Sr3—O52vi | 59.3 (2) | Sr5ii—O32—Sr3 | 95.7 (3) |
O62ii—Sr3—O52vi | 168.8 (3) | Sr1ii—O32—Sr3 | 158.0 (4) |
O41—Sr3—O52vi | 70.7 (3) | Te3—O33—Sr1i | 103.3 (5) |
O61i—Sr3—O52vi | 62.4 (2) | Te3—O33—Sr5i | 94.0 (4) |
O43—Sr3—O52vi | 103.8 (3) | Sr1i—O33—Sr5i | 93.2 (3) |
O63i—Sr3—O52vi | 118.4 (2) | Te3—O33—Sr3 | 93.9 (4) |
O32—Sr3—O52vi | 105.7 (3) | Sr1i—O33—Sr3 | 162.5 (4) |
O33—Sr3—O52vi | 88.6 (3) | Sr5i—O33—Sr3 | 82.0 (3) |
O51vi—Sr3—O61ii | 57.8 (2) | Te4—O41—Sr2i | 139.0 (5) |
O62ii—Sr3—O61ii | 54.0 (2) | Te4—O41—Sr3 | 106.3 (4) |
O41—Sr3—O61ii | 122.1 (2) | Sr2i—O41—Sr3 | 102.9 (4) |
O61i—Sr3—O61ii | 169.2 (3) | Te4—O41—Sr4i | 101.6 (4) |
O43—Sr3—O61ii | 63.7 (2) | Sr2i—O41—Sr4i | 99.0 (3) |
O63i—Sr3—O61ii | 124.4 (2) | Sr3—O41—Sr4i | 103.3 (3) |
O32—Sr3—O61ii | 54.2 (2) | Te4—O42—Sr7 | 138.5 (7) |
O33—Sr3—O61ii | 108.0 (2) | Te4—O42—Sr4i | 107.3 (5) |
O52vi—Sr3—O61ii | 117.1 (2) | Sr7—O42—Sr4i | 112.3 (4) |
O22iii—Sr4—O43i | 83.3 (3) | Te4—O43—Sr2ii | 125.5 (4) |
O22iii—Sr4—O63 | 164.4 (3) | Te4—O43—Sr4ii | 121.0 (4) |
O43i—Sr4—O63 | 112.3 (3) | Sr2ii—O43—Sr4ii | 102.5 (3) |
O22iii—Sr4—O21 | 79.4 (3) | Te4—O43—Sr3 | 97.9 (3) |
O43i—Sr4—O21 | 107.1 (3) | Sr2ii—O43—Sr3 | 93.6 (3) |
O63—Sr4—O21 | 95.6 (3) | Sr4ii—O43—Sr3 | 112.4 (3) |
O22iii—Sr4—O42ii | 81.0 (4) | Te5—O51—Sr2viii | 109.8 (4) |
O43i—Sr4—O42ii | 121.7 (3) | Te5—O51—Sr3vi | 108.7 (4) |
O63—Sr4—O42ii | 89.9 (3) | Sr2viii—O51—Sr3vi | 102.1 (3) |
O21—Sr4—O42ii | 124.2 (3) | Te5—O51—Sr5viii | 127.7 (4) |
O22iii—Sr4—O41ii | 105.3 (3) | Sr2viii—O51—Sr5viii | 97.4 (3) |
O43i—Sr4—O41ii | 74.5 (3) | Sr3vi—O51—Sr5viii | 107.8 (3) |
O63—Sr4—O41ii | 79.7 (3) | Te5—O52—Sr2ix | 129.4 (5) |
O21—Sr4—O41ii | 175.2 (3) | Te5—O52—Sr5ix | 133.6 (5) |
O42ii—Sr4—O41ii | 56.7 (3) | Sr2ix—O52—Sr5ix | 96.9 (3) |
O22iii—Sr4—O23 | 87.2 (3) | Te5—O52—Sr3vi | 92.4 (3) |
O43i—Sr4—O23 | 165.8 (3) | Sr2ix—O52—Sr3vi | 91.0 (3) |
O63—Sr4—O23 | 77.5 (3) | Sr5ix—O52—Sr3vi | 88.8 (3) |
O21—Sr4—O23 | 60.6 (3) | Te5—O53—Sr2iii | 151.8 (6) |
O42ii—Sr4—O23 | 66.8 (3) | Te5—O53—Sr2viii | 94.8 (5) |
O41ii—Sr4—O23 | 118.4 (3) | Sr2iii—O53—Sr2viii | 110.0 (5) |
O22iii—Sr4—O62 | 129.1 (3) | Te6—O61—Sr5 | 117.6 (3) |
O43i—Sr4—O62 | 67.4 (3) | Te6—O61—Sr3ii | 99.3 (3) |
O63—Sr4—O62 | 61.3 (2) | Sr5—O61—Sr3ii | 98.1 (3) |
O21—Sr4—O62 | 71.5 (3) | Te6—O61—Sr2 | 147.7 (4) |
O42ii—Sr4—O62 | 149.7 (3) | Sr5—O61—Sr2 | 90.03 (18) |
O41ii—Sr4—O62 | 105.4 (3) | Sr3ii—O61—Sr2 | 92.5 (2) |
O23—Sr4—O62 | 111.7 (3) | Te6—O61—Sr3i | 83.5 (3) |
O32i—Sr5—O61 | 67.5 (3) | Sr5—O61—Sr3i | 89.7 (2) |
O32i—Sr5—O13vii | 119.4 (3) | Sr3ii—O61—Sr3i | 169.2 (3) |
O61—Sr5—O13vii | 145.5 (3) | Sr2—O61—Sr3i | 80.0 (2) |
O32i—Sr5—O51v | 80.5 (3) | Te6—O62—Sr1i | 132.9 (4) |
O61—Sr5—O51v | 67.5 (3) | Te6—O62—Sr3i | 106.8 (3) |
O13vii—Sr5—O51v | 80.1 (3) | Sr1i—O62—Sr3i | 108.9 (3) |
O32i—Sr5—O52iv | 136.3 (3) | Te6—O62—Sr4 | 92.0 (3) |
O61—Sr5—O52iv | 69.5 (3) | Sr1i—O62—Sr4 | 101.1 (3) |
O13vii—Sr5—O52iv | 92.3 (3) | Sr3i—O62—Sr4 | 113.2 (3) |
O51v—Sr5—O52iv | 76.0 (3) | Te6—O63—Sr1ii | 147.1 (5) |
O32i—Sr5—O11 | 72.8 (3) | Te6—O63—Sr4 | 100.4 (4) |
O61—Sr5—O11 | 120.3 (2) | Sr1ii—O63—Sr4 | 106.6 (3) |
O13vii—Sr5—O11 | 92.8 (3) | Te6—O63—Sr3ii | 91.7 (3) |
O51v—Sr5—O11 | 144.4 (3) | Sr1ii—O63—Sr3ii | 101.0 (3) |
O52iv—Sr5—O11 | 139.5 (3) | Sr4—O63—Sr3ii | 101.0 (3) |
Symmetry codes: (i) −x+1/2, y+1/2, −z+1/2; (ii) −x+1/2, y−1/2, −z+1/2; (iii) −x+1, y, −z+1/2; (iv) x, −y, z+1/2; (v) x, −y+1, z+1/2; (vi) −x+1/2, −y+1/2, −z; (vii) −x+1/2, −y+1/2, −z+1; (viii) x, −y+1, z−1/2; (ix) x, −y, z−1/2; (x) −x, y, −z+1/2; (xi) x−1/2, y+1/2, z; (xii) x−1/2, y−1/2, z; (xiii) x+1/2, y+1/2, z; (xiv) x+1/2, y−1/2, z. |
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