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Strontium lanthanum penta­molybdenum octa­oxide, Sr0.44La0.56Mo5O8, belongs to the AMo5O8 structure type (A = Ca, Sr, Sn, Pb, Eu, La to Gd). Its crystal structure consists of biocta­hedral Mo10O18 cluster units inter­connected through Mo-Mo bonds of 2.7322 (7) Å to form infinite molybdenum oxide chains. These are linked by corner O atoms to create four-sided channels along [100], in which the La3+ and Sr2+ cations are statistically distributed over one unique position.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807014651/wm2100sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807014651/wm2100Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](o-O) = 0.003 Å
  • Disorder in main residue
  • R factor = 0.035
  • wR factor = 0.076
  • Data-to-parameter ratio = 25.3

checkCIF/PLATON results

No syntax errors found



Alert level C 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 ............ 0.25 Ratio PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.87 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) . 20 Ang. PLAT301_ALERT_3_C Main Residue Disorder ......................... 4.00 Perc. PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... LA/SR LA/SR O1 PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... LA/SR LA/SR O1 PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... LA/SR LA/SR O4 PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... LA/SR LA/SR O7 PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... LA/SR LA/SR O5 PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... LA/SR LA/SR O8 PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... LA/SR LA/SR O2 PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... LA/SR LA/SR O3 PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... LA/SR LA/SR O6 PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... LA/SR LA/SR O2 PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... LA/SR LA/SR O3
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.870 Tmax scaled 0.588 Tmin scaled 0.475 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 19 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 18 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: COLLECT; data reduction: EVALCCD (Duisenberg, 1998); program(s) used to solve structure: coordinates taken from an isotypic compound; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Bergerhoff, 1996); software used to prepare material for publication: SHELXL97.

Strontium lanthanum pentamolybdenum octaoxide top
Crystal data top
Sr0.44La0.56Mo5O8F(000) = 1291
Mr = 724.09Dx = 7.422 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2ybcCell parameters from 11060 reflections
a = 7.5879 (2) Åθ = 1.0–37.0°
b = 9.1041 (2) ŵ = 16.60 mm1
c = 9.9342 (2) ÅT = 293 K
β = 109.228 (1)°Irregular, black
V = 647.98 (3) Å30.04 × 0.04 × 0.03 mm
Z = 4
Data collection top
Nonius KappaCCD
diffractometer
3292 independent reflections
Radiation source: fine-focus sealed tube2535 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.062
φ and ω scansθmax = 37.0°, θmin = 2.8°
Absorption correction: multi-scan
(SORTAV; Blessing, 1995)
h = 1210
Tmin = 0.545, Tmax = 0.676k = 1415
14600 measured reflectionsl = 1616
Refinement top
Refinement on F2Primary atom site location: isomorphous structure methods
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0275P)2]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.035(Δ/σ)max = 0.001
wR(F2) = 0.077Δρmax = 3.23 e Å3
S = 1.05Δρmin = 2.62 e Å3
3292 reflectionsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
130 parametersExtinction coefficient: 0.00291 (15)
1 restraint
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
xyzUiso*/UeqOcc. (<1)
La0.25868 (4)0.50427 (3)0.53846 (3)0.00863 (10)0.561 (4)
Sr0.25868 (4)0.50427 (3)0.53846 (3)0.00863 (10)0.439 (4)
Mo10.60808 (5)0.11437 (3)0.48417 (4)0.00481 (8)
Mo20.38191 (5)0.11666 (3)0.67921 (4)0.00501 (8)
Mo30.17696 (5)0.12651 (3)0.38527 (4)0.00465 (8)
Mo40.81033 (5)0.13119 (3)0.29842 (4)0.00462 (8)
Mo50.00161 (5)0.12192 (3)0.58562 (4)0.00451 (8)
O10.3955 (4)0.0061 (3)0.8447 (3)0.0076 (6)
O20.0018 (4)0.2227 (3)0.9338 (3)0.0065 (5)
O30.0106 (4)0.0014 (3)0.2342 (3)0.0077 (6)
O40.3981 (4)0.2522 (3)0.0174 (3)0.0073 (6)
O50.7974 (4)0.2460 (3)0.1162 (3)0.0069 (5)
O60.2009 (4)0.2444 (3)0.2125 (3)0.0087 (6)
O70.6043 (4)0.2378 (3)0.8276 (3)0.0068 (5)
O80.3842 (4)0.0031 (3)0.3301 (3)0.0076 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
La0.00867 (15)0.00747 (15)0.00868 (15)0.00017 (10)0.00138 (11)0.00042 (10)
Sr0.00867 (15)0.00747 (15)0.00868 (15)0.00017 (10)0.00138 (11)0.00042 (10)
Mo10.00486 (16)0.00408 (15)0.00499 (16)0.00004 (11)0.00096 (13)0.00009 (10)
Mo20.00506 (16)0.00439 (15)0.00500 (15)0.00007 (11)0.00085 (13)0.00029 (11)
Mo30.00508 (16)0.00407 (15)0.00462 (15)0.00008 (11)0.00135 (12)0.00020 (10)
Mo40.00453 (16)0.00435 (15)0.00474 (15)0.00015 (11)0.00120 (12)0.00021 (10)
Mo50.00474 (16)0.00371 (15)0.00479 (16)0.00020 (11)0.00116 (13)0.00021 (10)
O10.0077 (14)0.0053 (12)0.0086 (13)0.0010 (10)0.0010 (11)0.0023 (10)
O20.0069 (13)0.0054 (12)0.0083 (13)0.0001 (10)0.0038 (11)0.0024 (10)
O30.0095 (14)0.0063 (12)0.0055 (13)0.0014 (10)0.0001 (11)0.0009 (10)
O40.0063 (14)0.0094 (13)0.0066 (13)0.0028 (10)0.0028 (11)0.0015 (10)
O50.0034 (13)0.0082 (13)0.0086 (13)0.0007 (10)0.0014 (11)0.0025 (10)
O60.0093 (14)0.0069 (13)0.0084 (14)0.0010 (11)0.0009 (12)0.0029 (10)
O70.0066 (13)0.0074 (12)0.0066 (13)0.0043 (11)0.0025 (11)0.0033 (10)
O80.0077 (14)0.0073 (13)0.0073 (13)0.0013 (10)0.0018 (11)0.0020 (10)
Geometric parameters (Å, º) top
La/Sr—O1i2.471 (3)Mo4—O2xvii2.098 (3)
La/Sr—O1ii2.496 (3)Mo4—Mo3xii2.6276 (5)
La/Sr—O4iii2.531 (3)Mo4—Mo2viii2.7354 (5)
La/Sr—O7ii2.607 (3)Mo4—Mo5xii2.7389 (5)
La/Sr—O5iv2.702 (3)Mo4—Mo5viii2.7644 (5)
La/Sr—O8iii2.736 (3)Mo4—Srxviii3.4411 (4)
La/Sr—O2i2.739 (3)Mo4—Laxviii3.4411 (4)
La/Sr—O3v2.743 (3)Mo5—O6x2.038 (3)
La/Sr—O6iii2.908 (3)Mo5—O5xix2.041 (3)
La/Sr—O2vi2.935 (3)Mo5—O2xi2.074 (3)
La/Sr—O3iii3.252 (3)Mo5—O3xv2.075 (3)
La—Mo2ii3.3879 (5)Mo5—Mo3xv2.6875 (5)
La—Mo4iv3.4411 (4)Mo5—Mo4xiv2.7389 (5)
La—Mo3vii3.6576 (4)Mo5—Mo4viii2.7644 (5)
La—Mo1viii3.7179 (4)Mo5—Mo1xiv2.7975 (5)
La—Mo2vii3.7254 (4)Mo5—Mo5xv2.8017 (6)
La—Laix3.7450 (6)Mo5—Srxv3.9822 (4)
La—Srix3.7450 (6)O1—Mo4viii2.073 (3)
La—Mo3iii3.8600 (5)O1—Sriii2.471 (3)
La—Mo4viii3.8724 (4)O1—Laiii2.471 (3)
Mo1—O5x2.039 (3)O1—Laxiii2.496 (3)
Mo1—O7xi2.050 (3)O1—Srxiii2.496 (3)
Mo1—O4x2.114 (3)O2—Mo5x2.074 (3)
Mo1—O8viii2.116 (3)O2—Mo3x2.075 (3)
Mo1—O82.131 (3)O2—Mo4xix2.098 (3)
Mo1—Mo2viii2.6730 (5)O2—Laiii2.739 (3)
Mo1—Mo1viii2.7322 (7)O2—Sriii2.739 (3)
Mo1—Mo42.7657 (5)O2—Laxx2.935 (3)
Mo1—Mo3viii2.7854 (5)O2—Srxx2.935 (3)
Mo1—Mo5xii2.7975 (5)O3—Mo4xiv2.069 (3)
Mo1—Mo22.9815 (5)O3—Mo5xv2.075 (3)
Mo1—Mo33.0922 (5)O3—Laxxi2.743 (3)
Mo2—O11.963 (3)O3—Srxxi2.743 (3)
Mo2—O6x1.974 (3)O3—Lai3.252 (3)
Mo2—O4x2.038 (3)O3—Sri3.252 (3)
Mo2—O8viii2.111 (3)O4—Mo2xi2.038 (3)
Mo2—O72.144 (3)O4—Mo3xi2.076 (3)
Mo2—Mo1viii2.6730 (5)O4—Mo1xi2.114 (3)
Mo2—Mo4viii2.7354 (5)O4—Sri2.531 (3)
Mo2—Mo52.7483 (5)O4—Lai2.531 (3)
Mo2—Mo32.8217 (5)O5—Mo1xi2.039 (3)
Mo2—Srxiii3.3879 (5)O5—Mo5xvii2.041 (3)
Mo2—Laxiii3.3879 (5)O5—Laxviii2.702 (3)
Mo3—O32.056 (3)O5—Srxviii2.702 (3)
Mo3—O2xi2.075 (3)O6—Mo2xi1.974 (3)
Mo3—O4x2.076 (3)O6—Mo5xi2.038 (3)
Mo3—O62.083 (3)O6—Lai2.908 (3)
Mo3—O82.146 (3)O6—Sri2.908 (3)
Mo3—Mo4xiv2.6276 (5)O7—Mo1x2.050 (3)
Mo3—Mo5xv2.6875 (5)O7—Mo4x2.061 (3)
Mo3—Mo52.7523 (5)O7—Laxiii2.607 (3)
Mo3—Mo1viii2.7854 (5)O7—Srxiii2.607 (3)
Mo3—Laxvi3.6576 (4)O8—Mo2viii2.111 (3)
Mo4—O7xi2.061 (3)O8—Mo1viii2.116 (3)
Mo4—O52.065 (3)O8—Lai2.736 (3)
Mo4—O3xii2.069 (3)O8—Sri2.736 (3)
Mo4—O1viii2.073 (3)
O1i—La—O1ii73.46 (11)Mo1—Mo2—Srxiii93.270 (13)
O1i—La—O4iii71.06 (8)O1—Mo2—Laxiii46.81 (9)
O1ii—La—O4iii68.17 (8)O6x—Mo2—Laxiii118.99 (8)
O1i—La—O7ii99.56 (9)O4x—Mo2—Laxiii127.01 (8)
O1ii—La—O7ii65.59 (8)O8viii—Mo2—Laxiii53.79 (8)
O4iii—La—O7ii133.54 (9)O7—Mo2—Laxiii50.32 (7)
O1i—La—O5iv63.45 (8)Mo1viii—Mo2—Laxiii94.065 (13)
O1ii—La—O5iv102.39 (8)Mo4viii—Mo2—Laxiii88.287 (12)
O4iii—La—O5iv134.19 (8)Mo5—Mo2—Laxiii139.438 (15)
O7ii—La—O5iv62.55 (8)Mo3—Mo2—Laxiii152.385 (15)
O1i—La—O8iii137.36 (9)Mo1—Mo2—Laxiii93.270 (13)
O1ii—La—O8iii64.00 (9)Srxiii—Mo2—Laxiii0.000 (8)
O4iii—La—O8iii94.69 (8)O3—Mo3—O2xi101.63 (12)
O7ii—La—O8iii60.98 (8)O3—Mo3—O4x169.80 (12)
O5iv—La—O8iii122.23 (8)O2xi—Mo3—O4x87.00 (11)
O1i—La—O2i99.26 (9)O3—Mo3—O685.28 (11)
O1ii—La—O2i132.82 (8)O2xi—Mo3—O694.98 (11)
O4iii—La—O2i65.52 (8)O4x—Mo3—O688.59 (11)
O7ii—La—O2i157.22 (8)O3—Mo3—O884.63 (11)
O5iv—La—O2i115.93 (8)O2xi—Mo3—O8170.16 (10)
O8iii—La—O2i111.17 (8)O4x—Mo3—O886.11 (11)
O1i—La—O3v63.77 (9)O6—Mo3—O877.83 (11)
O1ii—La—O3v137.20 (9)O3—Mo3—Mo4xiv50.65 (8)
O4iii—La—O3v95.53 (8)O2xi—Mo3—Mo4xiv51.35 (8)
O7ii—La—O3v121.64 (8)O4x—Mo3—Mo4xiv138.34 (8)
O5iv—La—O3v60.15 (8)O6—Mo3—Mo4xiv95.24 (8)
O8iii—La—O3v158.79 (9)O8—Mo3—Mo4xiv135.27 (7)
O2i—La—O3v57.37 (8)O3—Mo3—Mo5xv49.73 (8)
O1i—La—O6iii132.52 (8)O2xi—Mo3—Mo5xv98.86 (8)
O1ii—La—O6iii93.44 (8)O4x—Mo3—Mo5xv134.87 (8)
O4iii—La—O6iii61.81 (8)O6—Mo3—Mo5xv134.67 (8)
O7ii—La—O6iii116.42 (8)O8—Mo3—Mo5xv90.99 (7)
O5iv—La—O6iii160.96 (8)Mo4xiv—Mo3—Mo5xv62.667 (13)
O8iii—La—O6iii56.05 (7)O3—Mo3—Mo597.57 (9)
O2i—La—O6iii56.78 (8)O2xi—Mo3—Mo548.43 (8)
O3v—La—O6iii113.91 (8)O4x—Mo3—Mo592.22 (8)
O1i—La—O2vi120.99 (8)O6—Mo3—Mo5143.25 (8)
O1ii—La—O2vi126.77 (8)O8—Mo3—Mo5138.90 (8)
O4iii—La—O2vi161.58 (8)Mo4xiv—Mo3—Mo561.156 (13)
O7ii—La—O2vi61.60 (8)Mo5xv—Mo3—Mo561.987 (14)
O5iv—La—O2vi58.31 (8)O3—Mo3—Mo1viii93.00 (7)
O8iii—La—O2vi84.72 (8)O2xi—Mo3—Mo1viii137.26 (8)
O2i—La—O2vi97.47 (7)O4x—Mo3—Mo1viii84.08 (8)
O3v—La—O2vi79.74 (8)O6—Mo3—Mo1viii126.37 (8)
O6iii—La—O2vi103.62 (8)O8—Mo3—Mo1viii48.74 (7)
O1i—La—O3iii166.63 (8)Mo4xiv—Mo3—Mo1viii124.054 (15)
O1ii—La—O3iii119.59 (9)Mo5xv—Mo3—Mo1viii61.451 (12)
O4iii—La—O3iii115.20 (8)Mo5—Mo3—Mo1viii90.205 (14)
O7ii—La—O3iii84.54 (8)O3—Mo3—Mo2138.63 (8)
O5iv—La—O3iii108.30 (8)O2xi—Mo3—Mo287.57 (8)
O8iii—La—O3iii55.59 (8)O4x—Mo3—Mo246.14 (8)
O2i—La—O3iii74.33 (8)O6—Mo3—Mo2134.54 (8)
O3v—La—O3iii103.21 (7)O8—Mo3—Mo292.70 (8)
O6iii—La—O3iii53.78 (7)Mo4xiv—Mo3—Mo2120.224 (16)
O2vi—La—O3iii50.01 (7)Mo5xv—Mo3—Mo289.173 (13)
O1i—La—Mo2ii101.67 (7)Mo5—Mo3—Mo259.068 (12)
O1ii—La—Mo2ii34.99 (6)Mo1viii—Mo3—Mo256.938 (12)
O4iii—La—Mo2ii96.53 (6)O3—Mo3—Mo1128.12 (9)
O7ii—La—Mo2ii39.27 (6)O2xi—Mo3—Mo1129.91 (8)
O5iv—La—Mo2ii97.45 (6)O4x—Mo3—Mo142.91 (8)
O8iii—La—Mo2ii38.50 (6)O6—Mo3—Mo184.84 (8)
O2i—La—Mo2ii145.95 (6)O8—Mo3—Mo143.51 (7)
O3v—La—Mo2ii156.64 (6)Mo4xiv—Mo3—Mo1178.734 (15)
O6iii—La—Mo2ii89.43 (5)Mo5xv—Mo3—Mo1116.434 (14)
O2vi—La—Mo2ii94.40 (6)Mo5—Mo3—Mo1119.401 (15)
O3iii—La—Mo2ii89.59 (5)Mo1viii—Mo3—Mo155.103 (13)
O1i—La—Mo4iv36.60 (6)Mo2—Mo3—Mo160.345 (12)
O1ii—La—Mo4iv104.74 (7)O3—Mo3—Laxvi143.71 (8)
O4iii—La—Mo4iv99.97 (6)O2xi—Mo3—Laxvi47.87 (8)
O7ii—La—Mo4iv95.78 (6)O4x—Mo3—Laxvi42.01 (8)
O5iv—La—Mo4iv36.87 (6)O6—Mo3—Laxvi79.66 (7)
O8iii—La—Mo4iv156.49 (5)O8—Mo3—Laxvi123.33 (7)
O2i—La—Mo4iv91.70 (6)Mo4xiv—Mo3—Laxvi97.920 (12)
O3v—La—Mo4iv36.96 (6)Mo5xv—Mo3—Laxvi138.654 (15)
O6iii—La—Mo4iv147.46 (5)Mo5—Mo3—Laxvi76.670 (11)
O2vi—La—Mo4iv86.99 (5)Mo1viii—Mo3—Laxvi122.464 (14)
O3iii—La—Mo4iv130.65 (5)Mo2—Mo3—Laxvi68.807 (10)
Mo2ii—La—Mo4iv120.789 (12)Mo1—Mo3—Laxvi83.338 (10)
O1i—La—Mo3vii76.59 (6)O7xi—Mo4—O590.64 (11)
O1ii—La—Mo3vii101.28 (6)O7xi—Mo4—O3xii170.52 (11)
O4iii—La—Mo3vii33.29 (6)O5—Mo4—O3xii82.61 (11)
O7ii—La—Mo3vii166.82 (6)O7xi—Mo4—O1viii88.82 (11)
O5iv—La—Mo3vii124.41 (6)O5—Mo4—O1viii82.48 (11)
O8iii—La—Mo3vii113.36 (5)O3xii—Mo4—O1viii83.72 (11)
O2i—La—Mo3vii34.18 (6)O7xi—Mo4—O2xvii86.59 (11)
O3v—La—Mo3vii68.32 (5)O5—Mo4—O2xvii93.66 (10)
O6iii—La—Mo3vii61.21 (5)O3xii—Mo4—O2xvii100.43 (11)
O2vi—La—Mo3vii131.24 (6)O1viii—Mo4—O2xvii173.97 (10)
O3iii—La—Mo3vii102.10 (5)O7xi—Mo4—Mo3xii137.16 (8)
Mo2ii—La—Mo3vii128.539 (11)O5—Mo4—Mo3xii92.03 (8)
Mo4iv—La—Mo3vii88.514 (9)O3xii—Mo4—Mo3xii50.22 (8)
O1i—La—Mo1viii73.98 (6)O1viii—Mo4—Mo3xii133.89 (8)
O1ii—La—Mo1viii76.65 (6)O2xvii—Mo4—Mo3xii50.58 (8)
O4iii—La—Mo1viii135.82 (6)O7xi—Mo4—Mo2viii90.93 (8)
O7ii—La—Mo1viii32.13 (6)O5—Mo4—Mo2viii128.05 (8)
O5iv—La—Mo1viii32.39 (6)O3xii—Mo4—Mo2viii88.03 (8)
O8iii—La—Mo1viii93.07 (5)O1viii—Mo4—Mo2viii45.65 (8)
O2i—La—Mo1viii147.57 (6)O2xvii—Mo4—Mo2viii138.26 (7)
O3v—La—Mo1viii92.47 (5)Mo3xii—Mo4—Mo2viii119.683 (15)
O6iii—La—Mo1viii148.30 (5)O7xi—Mo4—Mo5xii91.75 (8)
O2vi—La—Mo1viii62.50 (5)O5—Mo4—Mo5xii141.90 (8)
O3iii—La—Mo1viii104.94 (4)O3xii—Mo4—Mo5xii97.67 (8)
Mo2ii—La—Mo1viii65.103 (9)O1viii—Mo4—Mo5xii135.58 (8)
Mo4iv—La—Mo1viii63.661 (9)O2xvii—Mo4—Mo5xii48.60 (7)
Mo3vii—La—Mo1viii149.825 (12)Mo3xii—Mo4—Mo5xii61.668 (13)
O1i—La—Mo2vii102.11 (6)Mo2viii—Mo4—Mo5xii89.931 (14)
O1ii—La—Mo2vii73.97 (6)O7xi—Mo4—Mo5viii137.91 (8)
O4iii—La—Mo2vii31.20 (6)O5—Mo4—Mo5viii130.86 (8)
O7ii—La—Mo2vii125.66 (6)O3xii—Mo4—Mo5viii48.25 (8)
O5iv—La—Mo2vii165.38 (6)O1viii—Mo4—Mo5viii90.08 (7)
O8iii—La—Mo2vii69.47 (5)O2xvii—Mo4—Mo5viii95.95 (7)
O2i—La—Mo2vii61.91 (6)Mo3xii—Mo4—Mo5viii59.726 (12)
O3v—La—Mo2vii112.66 (5)Mo2viii—Mo4—Mo5viii59.959 (12)
O6iii—La—Mo2vii31.67 (6)Mo5xii—Mo4—Mo5viii61.205 (13)
O2vi—La—Mo2vii135.29 (5)O7xi—Mo4—Mo147.55 (7)
O3iii—La—Mo2vii85.40 (5)O5—Mo4—Mo1137.44 (8)
Mo2ii—La—Mo2vii87.490 (8)O3xii—Mo4—Mo1137.59 (8)
Mo4iv—La—Mo2vii129.496 (11)O1viii—Mo4—Mo188.24 (9)
Mo3vii—La—Mo2vii44.928 (8)O2xvii—Mo4—Mo191.54 (8)
Mo1viii—La—Mo2vii150.173 (12)Mo3xii—Mo4—Mo1122.695 (15)
O1i—La—Laix121.41 (7)Mo2viii—Mo4—Mo158.141 (12)
O1ii—La—Laix165.05 (7)Mo5xii—Mo4—Mo161.087 (12)
O4iii—La—Laix116.13 (6)Mo5viii—Mo4—Mo190.365 (14)
O7ii—La—Laix107.56 (6)O7xi—Mo4—Srxviii117.68 (8)
O5iv—La—Laix84.73 (6)O5—Mo4—Srxviii51.73 (8)
O8iii—La—Laix101.07 (7)O3xii—Mo4—Srxviii52.85 (8)
O2i—La—Laix50.99 (6)O1viii—Mo4—Srxviii45.31 (8)
O3v—La—Laix57.72 (7)O2xvii—Mo4—Srxviii134.59 (8)
O6iii—La—Laix77.51 (6)Mo3xii—Mo4—Srxviii96.839 (13)
O2vi—La—Laix46.48 (5)Mo2viii—Mo4—Srxviii82.469 (12)
O3iii—La—Laix45.48 (5)Mo5xii—Mo4—Srxviii149.570 (14)
Mo2ii—La—Laix131.767 (14)Mo5viii—Mo4—Srxviii89.850 (12)
Mo4iv—La—Laix88.885 (11)Mo1—Mo4—Srxviii133.542 (14)
Mo3vii—La—Laix84.922 (11)O7xi—Mo4—Laxviii117.68 (8)
Mo1viii—La—Laix104.802 (12)O5—Mo4—Laxviii51.73 (8)
Mo2vii—La—Laix102.269 (12)O3xii—Mo4—Laxviii52.85 (8)
O1i—La—Srix121.41 (7)O1viii—Mo4—Laxviii45.31 (8)
O1ii—La—Srix165.05 (7)O2xvii—Mo4—Laxviii134.59 (8)
O4iii—La—Srix116.13 (6)Mo3xii—Mo4—Laxviii96.839 (13)
O7ii—La—Srix107.56 (6)Mo2viii—Mo4—Laxviii82.469 (12)
O5iv—La—Srix84.73 (6)Mo5xii—Mo4—Laxviii149.570 (14)
O8iii—La—Srix101.07 (7)Mo5viii—Mo4—Laxviii89.850 (12)
O2i—La—Srix50.99 (6)Mo1—Mo4—Laxviii133.542 (14)
O3v—La—Srix57.72 (7)O6x—Mo5—O5xix90.25 (11)
O6iii—La—Srix77.51 (6)O6x—Mo5—O2xi81.67 (11)
O2vi—La—Srix46.48 (5)O5xix—Mo5—O2xi83.99 (11)
O3iii—La—Srix45.48 (5)O6x—Mo5—O3xv88.39 (11)
Mo2ii—La—Srix131.767 (14)O5xix—Mo5—O3xv90.38 (12)
Mo4iv—La—Srix88.885 (11)O2xi—Mo5—O3xv168.54 (11)
Mo3vii—La—Srix84.922 (11)O6x—Mo5—Mo3xv137.32 (8)
Mo1viii—La—Srix104.802 (12)O5xix—Mo5—Mo3xv93.39 (8)
Mo2vii—La—Srix102.269 (12)O2xi—Mo5—Mo3xv141.01 (8)
Laix—La—Srix0.000 (8)O3xv—Mo5—Mo3xv49.11 (8)
O1i—La—Mo3iii159.77 (6)O6x—Mo5—Mo4xiv130.82 (8)
O1ii—La—Mo3iii92.10 (7)O5xix—Mo5—Mo4xiv88.75 (8)
O4iii—La—Mo3iii90.63 (6)O2xi—Mo5—Mo4xiv49.33 (8)
O7ii—La—Mo3iii86.70 (6)O3xv—Mo5—Mo4xiv140.78 (8)
O5iv—La—Mo3iii135.14 (6)Mo3xv—Mo5—Mo4xiv91.803 (14)
O8iii—La—Mo3iii32.66 (6)O6x—Mo5—Mo245.79 (8)
O2i—La—Mo3iii79.99 (6)O5xix—Mo5—Mo2136.02 (8)
O3v—La—Mo3iii128.65 (7)O2xi—Mo5—Mo289.57 (8)
O6iii—La—Mo3iii32.10 (5)O3xv—Mo5—Mo287.56 (9)
O2vi—La—Mo3iii78.93 (5)Mo3xv—Mo5—Mo2117.099 (15)
O3iii—La—Mo3iii32.18 (5)Mo4xiv—Mo5—Mo2118.902 (16)
Mo2ii—La—Mo3iii71.150 (10)O6x—Mo5—Mo389.29 (8)
Mo4iv—La—Mo3iii162.488 (13)O5xix—Mo5—Mo3131.93 (8)
Mo3vii—La—Mo3iii92.944 (8)O2xi—Mo5—Mo348.45 (8)
Mo1viii—La—Mo3iii117.133 (10)O3xv—Mo5—Mo3137.64 (8)
Mo2vii—La—Mo3iii59.481 (8)Mo3xv—Mo5—Mo3118.013 (14)
Laix—La—Mo3iii73.883 (11)Mo4xiv—Mo5—Mo357.176 (13)
Srix—La—Mo3iii73.883 (11)Mo2—Mo5—Mo361.725 (13)
O1i—La—Mo4viii116.22 (6)O6x—Mo5—Mo4viii93.14 (8)
O1ii—La—Mo4viii94.46 (6)O5xix—Mo5—Mo4viii138.10 (8)
O4iii—La—Mo4viii159.19 (6)O2xi—Mo5—Mo4viii137.80 (8)
O7ii—La—Mo4viii29.68 (6)O3xv—Mo5—Mo4viii48.06 (8)
O5iv—La—Mo4viii58.70 (6)Mo3xv—Mo5—Mo4viii57.607 (13)
O8iii—La—Mo4viii66.50 (5)Mo4xiv—Mo5—Mo4viii118.795 (13)
O2i—La—Mo4viii128.20 (6)Mo2—Mo5—Mo4viii59.495 (12)
O3v—La—Mo4viii105.16 (6)Mo3—Mo5—Mo4viii89.888 (14)
O6iii—La—Mo4viii110.06 (5)O6x—Mo5—Mo1xiv136.92 (8)
O2vi—La—Mo4viii32.32 (5)O5xix—Mo5—Mo1xiv46.69 (8)
O3iii—La—Mo4viii62.46 (4)O2xi—Mo5—Mo1xiv91.14 (8)
Mo2ii—La—Mo4viii63.350 (9)O3xv—Mo5—Mo1xiv92.24 (9)
Mo4iv—La—Mo4viii95.416 (7)Mo3xv—Mo5—Mo1xiv60.998 (12)
Mo3vii—La—Mo4viii162.258 (13)Mo4xiv—Mo5—Mo1xiv59.928 (12)
Mo1viii—La—Mo4viii42.677 (8)Mo2—Mo5—Mo1xiv177.283 (15)
Mo2vii—La—Mo4viii135.017 (11)Mo3—Mo5—Mo1xiv117.050 (16)
Laix—La—Mo4viii77.880 (11)Mo4viii—Mo5—Mo1xiv118.547 (14)
Srix—La—Mo4viii77.880 (11)O6x—Mo5—Mo5xv133.86 (8)
Mo3iii—La—Mo4viii78.216 (9)O5xix—Mo5—Mo5xv135.49 (8)
O5x—Mo1—O7xi84.82 (11)O2xi—Mo5—Mo5xv95.39 (8)
O5x—Mo1—O4x87.08 (11)O3xv—Mo5—Mo5xv95.62 (7)
O7xi—Mo1—O4x85.31 (11)Mo3xv—Mo5—Mo5xv60.143 (14)
O5x—Mo1—O8viii86.73 (11)Mo4xiv—Mo5—Mo5xv59.847 (14)
O7xi—Mo1—O8viii169.30 (10)Mo2—Mo5—Mo5xv88.374 (17)
O4x—Mo1—O8viii87.71 (11)Mo3—Mo5—Mo5xv57.870 (14)
O5x—Mo1—O8169.82 (10)Mo4viii—Mo5—Mo5xv58.948 (13)
O7xi—Mo1—O887.62 (11)Mo1xiv—Mo5—Mo5xv88.950 (16)
O4x—Mo1—O885.52 (11)O6x—Mo5—Srxv82.07 (8)
O8viii—Mo1—O899.93 (10)O5xix—Mo5—Srxv38.51 (8)
O5x—Mo1—Mo2viii136.55 (8)O2xi—Mo5—Srxv45.65 (8)
O7xi—Mo1—Mo2viii92.97 (8)O3xv—Mo5—Srxv127.40 (8)
O4x—Mo1—Mo2viii136.10 (7)Mo3xv—Mo5—Srxv124.023 (14)
O8viii—Mo1—Mo2viii97.68 (7)Mo4xiv—Mo5—Srxv67.453 (10)
O8—Mo1—Mo2viii50.60 (8)Mo2—Mo5—Srxv118.432 (12)
O5x—Mo1—Mo1viii136.35 (8)Mo3—Mo5—Srxv94.043 (11)
O7xi—Mo1—Mo1viii136.78 (8)Mo4viii—Mo5—Srxv173.751 (14)
O4x—Mo1—Mo1viii84.73 (8)Mo1xiv—Mo5—Srxv63.731 (9)
O8viii—Mo1—Mo1viii50.20 (7)Mo5xv—Mo5—Srxv127.300 (17)
O8—Mo1—Mo1viii49.73 (8)Mo2—O1—Mo4viii85.31 (11)
Mo2viii—Mo1—Mo1viii66.944 (15)Mo2—O1—Sriii135.34 (13)
O5x—Mo1—Mo488.06 (8)Mo4viii—O1—Sriii98.09 (11)
O7xi—Mo1—Mo447.90 (8)Mo2—O1—Laiii135.34 (13)
O4x—Mo1—Mo4133.21 (8)Mo4viii—O1—Laiii98.09 (11)
O8viii—Mo1—Mo4138.37 (8)Mo2—O1—Laxiii98.20 (12)
O8—Mo1—Mo491.91 (8)Mo4viii—O1—Laxiii139.64 (13)
Mo2viii—Mo1—Mo460.362 (12)Sriii—O1—Laxiii106.54 (10)
Mo1viii—Mo1—Mo4127.23 (2)Laiii—O1—Laxiii106.54 (10)
O5x—Mo1—Mo3viii90.61 (8)Mo2—O1—Srxiii98.20 (12)
O7xi—Mo1—Mo3viii136.88 (8)Mo4viii—O1—Srxiii139.64 (13)
O4x—Mo1—Mo3viii137.35 (8)Sriii—O1—Srxiii106.54 (10)
O8viii—Mo1—Mo3viii49.65 (8)Laiii—O1—Srxiii106.54 (10)
O8—Mo1—Mo3viii99.56 (7)Mo5x—O2—Mo3x83.12 (10)
Mo2viii—Mo1—Mo3viii62.216 (13)Mo5x—O2—Mo4xix82.07 (10)
Mo1viii—Mo1—Mo3viii68.163 (15)Mo3x—O2—Mo4xix78.07 (10)
Mo4—Mo1—Mo3viii89.183 (14)Mo5x—O2—Laiii113.37 (11)
O5x—Mo1—Mo5xii46.75 (8)Mo3x—O2—Laiii97.95 (11)
O7xi—Mo1—Mo5xii90.34 (8)Mo4xix—O2—Laiii163.70 (13)
O4x—Mo1—Mo5xii133.83 (7)Mo5x—O2—Sriii113.37 (11)
O8viii—Mo1—Mo5xii88.64 (8)Mo3x—O2—Sriii97.95 (11)
O8—Mo1—Mo5xii140.29 (8)Mo4xix—O2—Sriii163.70 (13)
Mo2viii—Mo1—Mo5xii89.981 (14)Mo5x—O2—Laxx103.99 (11)
Mo1viii—Mo1—Mo5xii125.570 (19)Mo3x—O2—Laxx172.10 (13)
Mo4—Mo1—Mo5xii58.985 (12)Mo4xix—O2—Laxx99.27 (10)
Mo3viii—Mo1—Mo5xii57.551 (11)Laiii—O2—Laxx82.53 (7)
O5x—Mo1—Mo290.70 (8)Sriii—O2—Laxx82.53 (7)
O7xi—Mo1—Mo2128.41 (8)Mo5x—O2—Srxx103.99 (11)
O4x—Mo1—Mo243.10 (8)Mo3x—O2—Srxx172.10 (13)
O8viii—Mo1—Mo245.06 (8)Mo4xix—O2—Srxx99.27 (10)
O8—Mo1—Mo288.67 (8)Laiii—O2—Srxx82.53 (7)
Mo2viii—Mo1—Mo2122.523 (13)Sriii—O2—Srxx82.53 (7)
Mo1viii—Mo1—Mo255.579 (14)Mo3—O3—Mo4xiv79.14 (10)
Mo4—Mo1—Mo2176.206 (15)Mo3—O3—Mo5xv81.16 (10)
Mo3viii—Mo1—Mo294.418 (14)Mo4xiv—O3—Mo5xv83.69 (12)
Mo5xii—Mo1—Mo2122.233 (15)Mo3—O3—Laxxi144.21 (12)
O5x—Mo1—Mo3129.03 (8)Mo4xiv—O3—Laxxi90.19 (10)
O7xi—Mo1—Mo389.22 (8)Mo5xv—O3—Laxxi131.92 (13)
O4x—Mo1—Mo341.95 (7)Mo3—O3—Srxxi144.21 (12)
O8viii—Mo1—Mo391.01 (8)Mo4xiv—O3—Srxxi90.19 (10)
O8—Mo1—Mo343.88 (8)Mo5xv—O3—Srxxi131.92 (13)
Mo2viii—Mo1—Mo394.234 (13)Mo3—O3—Lai90.40 (11)
Mo1viii—Mo1—Mo356.734 (14)Mo4xiv—O3—Lai141.32 (11)
Mo4—Mo1—Mo3123.193 (14)Mo5xv—O3—Lai131.73 (12)
Mo3viii—Mo1—Mo3124.897 (13)Laxxi—O3—Lai76.79 (7)
Mo5xii—Mo1—Mo3175.779 (15)Srxxi—O3—Lai76.79 (7)
Mo2—Mo1—Mo355.330 (11)Mo3—O3—Sri90.40 (11)
O1—Mo2—O6x94.13 (12)Mo4xiv—O3—Sri141.32 (11)
O1—Mo2—O4x173.79 (12)Mo5xv—O3—Sri131.73 (12)
O6x—Mo2—O4x89.01 (12)Laxxi—O3—Sri76.79 (7)
O1—Mo2—O8viii85.98 (12)Srxxi—O3—Sri76.79 (7)
O6x—Mo2—O8viii168.53 (11)Mo2xi—O4—Mo3xi86.61 (11)
O4x—Mo2—O8viii89.88 (11)Mo2xi—O4—Mo1xi91.77 (11)
O1—Mo2—O784.54 (11)Mo3xi—O4—Mo1xi95.13 (11)
O6x—Mo2—O789.35 (11)Mo2xi—O4—Sri108.77 (12)
O4x—Mo2—O790.15 (10)Mo3xi—O4—Sri104.70 (11)
O8viii—Mo2—O779.24 (10)Mo1xi—O4—Sri151.95 (14)
O1—Mo2—Mo1viii93.25 (8)Mo2xi—O4—Lai108.77 (12)
O6x—Mo2—Mo1viii140.04 (8)Mo3xi—O4—Lai104.70 (11)
O4x—Mo2—Mo1viii87.76 (8)Mo1xi—O4—Lai151.95 (14)
O8viii—Mo2—Mo1viii51.28 (7)Mo1xi—O5—Mo5xvii86.56 (10)
O7—Mo2—Mo1viii130.46 (8)Mo1xi—O5—Mo4134.36 (15)
O1—Mo2—Mo4viii49.04 (8)Mo5xvii—O5—Mo4127.34 (14)
O6x—Mo2—Mo4viii95.51 (8)Mo1xi—O5—Laxviii102.38 (11)
O4x—Mo2—Mo4viii136.02 (8)Mo5xvii—O5—Laxviii113.44 (12)
O8viii—Mo2—Mo4viii93.22 (7)Mo4—O5—Laxviii91.40 (10)
O7—Mo2—Mo4viii133.51 (7)Mo1xi—O5—Srxviii102.38 (11)
Mo1viii—Mo2—Mo4viii61.497 (12)Mo5xvii—O5—Srxviii113.44 (12)
O1—Mo2—Mo592.91 (9)Mo4—O5—Srxviii91.40 (10)
O6x—Mo2—Mo547.75 (8)Mo2xi—O6—Mo5xi86.46 (10)
O4x—Mo2—Mo593.16 (8)Mo2xi—O6—Mo3136.28 (14)
O8viii—Mo2—Mo5143.72 (7)Mo5xi—O6—Mo3124.38 (15)
O7—Mo2—Mo5136.83 (8)Mo2xi—O6—Lai97.63 (11)
Mo1viii—Mo2—Mo592.692 (14)Mo5xi—O6—Lai108.18 (11)
Mo4viii—Mo2—Mo560.545 (12)Mo3—O6—Lai100.00 (9)
O1—Mo2—Mo3138.08 (8)Mo2xi—O6—Sri97.63 (11)
O6x—Mo2—Mo388.63 (8)Mo5xi—O6—Sri108.18 (11)
O4x—Mo2—Mo347.24 (8)Mo3—O6—Sri100.00 (9)
O8viii—Mo2—Mo398.96 (8)Mo1x—O7—Mo4x84.56 (10)
O7—Mo2—Mo3137.37 (7)Mo1x—O7—Mo2132.11 (14)
Mo1viii—Mo2—Mo360.846 (12)Mo4x—O7—Mo2131.50 (14)
Mo4viii—Mo2—Mo389.047 (13)Mo1x—O7—Laxiii105.31 (11)
Mo5—Mo2—Mo359.207 (12)Mo4x—O7—Laxiii111.55 (12)
O1—Mo2—Mo1131.15 (9)Mo2—O7—Laxiii90.41 (9)
O6x—Mo2—Mo1133.99 (8)Mo1x—O7—Srxiii105.31 (11)
O4x—Mo2—Mo145.13 (8)Mo4x—O7—Srxiii111.55 (12)
O8viii—Mo2—Mo145.22 (8)Mo2—O7—Srxiii90.41 (9)
O7—Mo2—Mo187.67 (8)Mo2viii—O8—Mo1viii89.72 (10)
Mo1viii—Mo2—Mo157.477 (13)Mo2viii—O8—Mo178.12 (10)
Mo4viii—Mo2—Mo1118.913 (14)Mo1viii—O8—Mo180.07 (10)
Mo5—Mo2—Mo1123.520 (15)Mo2viii—O8—Mo3168.32 (15)
Mo3—Mo2—Mo164.326 (12)Mo1viii—O8—Mo381.61 (11)
O1—Mo2—Srxiii46.81 (9)Mo1—O8—Mo392.61 (10)
O6x—Mo2—Srxiii118.99 (8)Mo2viii—O8—Lai87.71 (10)
O4x—Mo2—Srxiii127.01 (8)Mo1viii—O8—Lai145.61 (12)
O8viii—Mo2—Srxiii53.79 (8)Mo1—O8—Lai132.52 (13)
O7—Mo2—Srxiii50.32 (7)Mo3—O8—Lai103.86 (11)
Mo1viii—Mo2—Srxiii94.065 (13)Mo2viii—O8—Sri87.71 (10)
Mo4viii—Mo2—Srxiii88.287 (12)Mo1viii—O8—Sri145.61 (12)
Mo5—Mo2—Srxiii139.438 (15)Mo1—O8—Sri132.52 (13)
Mo3—Mo2—Srxiii152.385 (15)Mo3—O8—Sri103.86 (11)
Symmetry codes: (i) x, y+1/2, z1/2; (ii) x+1, y+1/2, z+3/2; (iii) x, y+1/2, z+1/2; (iv) x+1, y+1/2, z+1/2; (v) x, y+1/2, z+1/2; (vi) x, y+1/2, z+3/2; (vii) x, y+1, z; (viii) x+1, y, z+1; (ix) x, y+1, z+1; (x) x, y1/2, z+1/2; (xi) x, y1/2, z1/2; (xii) x+1, y, z; (xiii) x+1, y1/2, z+3/2; (xiv) x1, y, z; (xv) x, y, z+1; (xvi) x, y1, z; (xvii) x+1, y1/2, z1/2; (xviii) x+1, y1/2, z+1/2; (xix) x1, y1/2, z+1/2; (xx) x, y1/2, z+3/2; (xxi) x, y1/2, z+1/2.
 

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