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A structural phase transition from space-group symmetry P21/c to C2/c is reported for NaTaOGeO4 (NTGO). The critical temperature has been located at Tc = 116 K, based on the appearance of sharp diffraction maxima at positions h + k = 2n + 1 of reciprocal space on cooling below this temperature. Strongly anisotropic diffuse scattering in sheets normal to [001] is observable for T > Tc and persists up to ambient temperature. Similarities to phase transitions observed in other compounds of the titanite structure type are discussed. The symmetry properties of these phase transitions are reassessed on the basis of the structural data available. The primary order parameter is identified with the displacement of the transition metal cation M (M = Ta in NTGO) away from the centre of symmetry that it nominally occupies in the paraphase. The order parameter transforms as the Y_{2}^{-} representation. The anisotropic diffuse scattering is attributed to the one-dimensional correlation of local M displacements parallel to the direction of chains of trans-corner-sharing MO6 octahedra. The critical temperatures of the isomorphous phase transitions in various titanite-type compounds depend linearly on the squared transition-metal displacement measured in the ordered P21/c phase.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768107026213/ck5025sup1.cif
Contains datablocks global, 1, 2

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768107026213/ck50251sup2.hkl
Contains datablock 1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768107026213/ck50252sup3.hkl
Contains datablock 2

Computing details top

For both compounds, program(s) used to refine structure: (Jana2000; Petricek and Dusek, 2000); software used to prepare material for publication: (Jana2000; Petricek and Dusek, 2000).

(1) top
Crystal data top
GeNaO5TaZ = 4
Mr = 356.5F(000) = 624
Monoclinic, P21/cDx = 5.760 Mg m3
Hall symbol: -P 2ybcSynchrotron radiation, λ = 0.39184 Å
a = 6.838 (1) ŵ = 6.97 mm1
b = 8.930 (1) ÅT = 98 K
c = 7.414 (1) ÅTabular, colourless
β = 114.800 (6)°0.1 × 0.09 × 0.05 mm
V = 411.0 (1) Å3
Data collection top
Beamline F1 at Hasylab
diffractometer
Rint = 0.044
φ–scanθmax = 45.9°, θmin = 1.8°
95016 measured reflectionsh = 2525
20505 independent reflectionsk = 3227
17954 reflections with I > 3σ(I)l = 2723
Refinement top
Refinement on F2Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
R[F2 > 2σ(F2)] = 0.023(Δ/σ)max = 0.012
wR(F2) = 0.073Δρmax = 2.95 e Å3
S = 1.06Δρmin = 4.68 e Å3
20505 reflectionsExtinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
74 parametersExtinction coefficient: 0.00345 (16)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Na0.24827 (4)0.92207 (6)0.24235 (5)0.01108 (10)
Ta0.748245 (2)0.752060 (2)0.504007 (3)0.003180 (5)
Ge0.249340 (6)0.567282 (8)0.249414 (6)0.003072 (8)
O10.25058 (5)0.18307 (5)0.24884 (4)0.00508 (5)
O20.44387 (6)0.68888 (4)0.41119 (6)0.00602 (5)
O30.94724 (6)0.18710 (4)0.41330 (6)0.00594 (5)
O40.35039 (6)0.45542 (4)0.11373 (6)0.00544 (5)
O50.84765 (6)0.95470 (4)0.11214 (6)0.00540 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na0.00875 (12)0.00526 (9)0.01730 (19)0.00006 (5)0.00358 (12)0.00022 (7)
Ta0.002967 (6)0.003137 (6)0.003265 (7)0.000264 (2)0.001138 (5)0.000239 (2)
Ge0.00288 (1)0.00298 (1)0.00323 (1)0.000007 (5)0.001150 (8)0.000005 (6)
O10.00648 (8)0.00553 (8)0.00360 (6)0.00003 (4)0.00248 (6)0.00003 (5)
O20.00439 (7)0.00633 (8)0.00681 (8)0.00152 (6)0.00183 (6)0.00164 (7)
O30.00457 (7)0.00619 (8)0.00663 (8)0.00150 (6)0.00192 (6)0.00151 (7)
O40.00622 (7)0.00451 (7)0.00654 (8)0.00052 (5)0.00360 (6)0.00135 (6)
O50.00621 (7)0.00440 (6)0.00646 (8)0.00048 (5)0.00351 (6)0.00122 (6)
Geometric parameters (Å, º) top
Na—O1i2.3312 (7)O1—O2viii2.8027 (6)
Na—O22.5075 (6)O1—O3iv2.8129 (6)
Na—O3ii2.4956 (6)O1—O3ix2.7398 (4)
Na—O4ii2.5104 (5)O1—O42.8210 (6)
Na—O4iii2.7664 (6)O1—O4x2.7866 (5)
Na—O5iv2.5106 (5)O1—O5xi2.7604 (5)
Na—O5v2.6651 (6)O1—O5viii2.8245 (6)
Ta—O1vi1.9186 (3)O2—O3ii2.7465 (4)
Ta—O1ii1.9765 (3)O2—O42.9045 (6)
Ta—O21.9805 (4)O2—O4ii2.8101 (6)
Ta—O3vii1.9839 (4)O2—O5viii2.8438 (6)
Ta—O4ii2.0052 (4)O2—O5iii2.8348 (5)
Ta—O5iii2.0141 (4)O3—O4viii2.8496 (6)
Ge—O21.7461 (4)O3—O4xii2.8268 (5)
Ge—O3ii1.7455 (4)O3—O5xiii2.9121 (6)
Ge—O41.7523 (5)O3—O5xiv2.8170 (6)
Ge—O5viii1.7536 (5)O4—O5viii2.8763 (7)
O1—O2vi2.7582 (4)
O1i—Na—O2145.328 (16)Naviii—O3—O5xiii109.695 (17)
O1i—Na—O3ii147.984 (16)Naviii—O3—O5xiv56.010 (14)
O1i—Na—O4ii82.870 (17)Tavii—O3—Geviii141.78 (3)
O1i—Na—O4iii65.630 (16)Tavii—O3—O1xv42.965 (11)
O1i—Na—O5iv83.612 (18)Tavii—O3—O1xii46.115 (11)
O1i—Na—O5v66.688 (17)Tavii—O3—O2viii141.19 (2)
O2—Na—O3ii66.590 (18)Tavii—O3—O4viii147.848 (19)
O2—Na—O4ii68.114 (15)Tavii—O3—O4xii45.181 (11)
O2—Na—O4iii88.420 (17)Tavii—O3—O5xiii108.04 (2)
O2—Na—O5iv123.77 (2)Tavii—O3—O5xiv45.641 (11)
O2—Na—O5v133.97 (2)Geviii—O3—O1xv100.76 (2)
O3ii—Na—O4ii125.06 (2)Geviii—O3—O1xii163.18 (3)
O3ii—Na—O4iii130.95 (2)Geviii—O3—O2viii38.138 (11)
O3ii—Na—O5iv68.486 (15)Geviii—O3—O4viii35.521 (13)
O3ii—Na—O5v91.641 (17)Geviii—O3—O4xii112.696 (19)
O4ii—Na—O4iii75.846 (16)Geviii—O3—O5xiii33.758 (13)
O4ii—Na—O5iv166.33 (3)Geviii—O3—O5xiv137.26 (2)
O4ii—Na—O5v98.23 (2)O1xv—O3—O1xii89.077 (15)
O4iii—Na—O4ii75.846 (16)O1xv—O3—O2viii104.155 (19)
O4iii—Na—O5iv96.660 (19)O1xv—O3—O4viii126.51 (2)
O4iii—Na—O5v132.32 (2)O1xv—O3—O4xii59.220 (15)
O5iv—Na—O5v78.193 (16)O1xv—O3—O5xiii68.675 (16)
O5v—Na—O5iv78.193 (16)O1xv—O3—O5xiv60.225 (16)
O1vi—Ta—O1ii179.273 (16)O1xii—O3—O1xv89.077 (15)
O1vi—Ta—O290.036 (16)O1xii—O3—O2viii151.77 (2)
O1vi—Ta—O3vii92.224 (16)O1xii—O3—O4viii128.13 (2)
O1vi—Ta—O4ii90.470 (18)O1xii—O3—O4xii60.873 (13)
O1vi—Ta—O5iii91.782 (18)O1xii—O3—O5xiii147.377 (19)
O1ii—Ta—O1vi179.272 (16)O1xii—O3—O5xiv59.552 (14)
O1ii—Ta—O290.196 (16)O2viii—O3—O4viii62.501 (14)
O1ii—Ta—O3vii87.545 (16)O2viii—O3—O4xii147.11 (2)
O1ii—Ta—O4ii90.220 (18)O2viii—O3—O5xiii60.256 (14)
O1ii—Ta—O5iii87.527 (18)O2viii—O3—O5xiv105.406 (17)
O2—Ta—O3vii177.739 (19)O4viii—O3—O4xii102.731 (16)
O2—Ta—O4ii89.665 (16)O4viii—O3—O5xiii59.885 (15)
O2—Ta—O5iii90.411 (16)O4viii—O3—O5xiv166.447 (17)
O3vii—Ta—O4ii90.246 (16)O4xii—O3—O4viii102.731 (16)
O3vii—Ta—O5iii89.589 (16)O4xii—O3—O5xiii86.850 (16)
O4ii—Ta—O5iii177.747 (19)O4xii—O3—O5xiv90.801 (16)
O2—Ge—O3ii103.739 (17)O5xiii—O3—O5xiv121.07 (2)
O2—Ge—O4112.25 (2)O5xiv—O3—O5xiii121.07 (2)
O2—Ge—O5viii108.703 (19)Naviii—O4—Naxvi104.15 (2)
O3ii—Ge—O4109.12 (2)Naviii—O4—Taviii100.70 (2)
O3ii—Ge—O5viii112.66 (2)Naviii—O4—Ge116.593 (19)
O4—Ge—O5viii110.26 (2)Naviii—O4—O197.525 (17)
Naxiii—O1—Tavi108.59 (2)Naviii—O4—O1xvii97.99 (2)
Naxiii—O1—Taviii107.142 (19)Naviii—O4—O284.793 (16)
Naxiii—O1—O2vi115.425 (16)Naviii—O4—O2viii55.895 (16)
Naxiii—O1—O2viii90.548 (18)Naviii—O4—O3ii137.49 (2)
Naxiii—O1—O3iv91.254 (18)Naviii—O4—O3ix145.21 (2)
Naxiii—O1—O3ix114.101 (16)Naviii—O4—O5viii117.010 (18)
Naxiii—O1—O4148.78 (2)Naxvi—O4—Naviii104.15 (2)
Naxiii—O1—O4x64.728 (16)Naxvi—O4—Taviii91.518 (18)
Naxiii—O1—O5xi62.456 (16)Naxvi—O4—Ge110.504 (19)
Naxiii—O1—O5viii149.95 (2)Naxvi—O4—O1134.164 (17)
Tavi—O1—Taviii144.26 (3)Naxvi—O4—O1xvii49.643 (16)
Tavi—O1—O2vi45.891 (12)Naxvi—O4—O2110.804 (18)
Tavi—O1—O2viii133.909 (16)Naxvi—O4—O2viii101.18 (2)
Tavi—O1—O3iv44.811 (11)Naxvi—O4—O3ii76.598 (16)
Tavi—O1—O3ix115.96 (2)Naxvi—O4—O3ix82.615 (15)
Tavi—O1—O4100.028 (19)Naxvi—O4—O5viii134.996 (18)
Tavi—O1—O4x46.020 (11)Taviii—O4—Ge128.65 (3)
Tavi—O1—O5xi164.24 (2)Taviii—O4—O144.477 (11)
Tavi—O1—O5viii45.459 (13)Taviii—O4—O1xvii43.510 (12)
Taviii—O1—Tavi144.26 (3)Taviii—O4—O2155.13 (2)
Taviii—O1—O2vi115.762 (19)Taviii—O4—O2viii44.809 (11)
Taviii—O1—O2viii44.960 (10)Taviii—O4—O3ii121.802 (18)
Taviii—O1—O3iv134.770 (15)Taviii—O4—O3ix44.572 (11)
Taviii—O1—O3ix46.340 (12)Taviii—O4—O5viii97.670 (19)
Taviii—O1—O445.302 (12)Ge—O4—O194.31 (2)
Taviii—O1—O4x164.23 (2)Ge—O4—O1xvii144.624 (19)
Taviii—O1—O5xi46.801 (11)Ge—O4—O233.807 (11)
Taviii—O1—O5viii100.056 (19)Ge—O4—O2viii148.15 (2)
O2vi—O1—O2viii88.036 (15)Ge—O4—O3ii35.363 (11)
O2vi—O1—O3iv90.701 (16)Ge—O4—O3ix91.49 (2)
O2vi—O1—O3ix130.47 (2)Ge—O4—O5viii34.887 (12)
O2vi—O1—O476.333 (15)O1—O4—O1xvii87.987 (15)
O2vi—O1—O4x60.899 (13)O1—O4—O2110.99 (2)
O2vi—O1—O5xi148.624 (19)O1—O4—O2viii59.699 (14)
O2vi—O1—O5viii61.018 (13)O1—O4—O3ii112.26 (2)
O2viii—O1—O2vi88.036 (15)O1—O4—O3ix58.039 (12)
O2viii—O1—O3iv178.12 (2)O1—O4—O5viii59.431 (14)
O2viii—O1—O3ix91.300 (16)O1xvii—O4—O187.987 (15)
O2viii—O1—O459.958 (15)O1xvii—O4—O2160.39 (2)
O2viii—O1—O4x119.781 (16)O1xvii—O4—O2viii59.052 (14)
O2viii—O1—O5xi61.265 (14)O1xvii—O4—O3ii112.153 (15)
O2viii—O1—O5viii118.176 (19)O1xvii—O4—O3ix60.141 (14)
O3iv—O1—O3ix88.458 (16)O1xvii—O4—O5viii133.534 (18)
O3iv—O1—O4118.369 (19)O2—O4—O2viii134.516 (16)
O3iv—O1—O4x60.639 (14)O2—O4—O3ii57.009 (13)
O3iv—O1—O5xi120.145 (16)O2—O4—O3ix125.29 (2)
O3iv—O1—O5viii59.959 (15)O2—O4—O5viii58.935 (15)
O3ix—O1—O3iv88.458 (16)O2viii—O4—O2134.516 (16)
O3ix—O1—O461.088 (14)O2viii—O4—O3ii166.606 (17)
O3ix—O1—O4x148.56 (2)O2viii—O4—O3ix89.360 (15)
O3ix—O1—O5xi61.615 (13)O2viii—O4—O5viii116.208 (18)
O3ix—O1—O5viii76.265 (15)O3ii—O4—O3ix77.269 (15)
O4—O1—O4x136.900 (16)O3ii—O4—O5viii61.136 (15)
O4—O1—O5xi92.104 (16)O3ix—O4—O3ii77.269 (15)
O4—O1—O5viii61.260 (17)O3ix—O4—O5viii74.101 (17)
O4x—O1—O4136.900 (16)Naxv—O5—Nav101.81 (2)
O4x—O1—O5xi127.18 (2)Naxv—O5—Taxvi100.27 (2)
O4x—O1—O5viii91.478 (16)Naxv—O5—Geii117.456 (19)
O5xi—O1—O5viii137.574 (16)Naxv—O5—O1xi95.95 (2)
O5viii—O1—O5xi137.574 (16)Naxv—O5—O1ii98.521 (18)
Na—O2—Ta101.516 (18)Naxv—O5—O2ii137.11 (2)
Na—O2—Ge94.611 (16)Naxv—O5—O2xvi144.56 (2)
Na—O2—O1vi98.794 (18)Naxv—O5—O3i85.490 (16)
Na—O2—O1ii98.06 (2)Naxv—O5—O3xviii55.504 (16)
Na—O2—O3ii56.496 (14)Naxv—O5—O4ii119.326 (18)
Na—O2—O4108.397 (17)Nav—O5—Naxv101.81 (2)
Na—O2—O4ii55.991 (14)Nav—O5—Taxvi94.795 (18)
Na—O2—O5viii111.519 (16)Nav—O5—Geii110.087 (19)
Na—O2—O5iii146.72 (2)Nav—O5—O1xi50.857 (16)
Ta—O2—Ge143.38 (3)Nav—O5—O1ii135.776 (18)
Ta—O2—O1vi44.073 (10)Nav—O5—O2ii76.118 (16)
Ta—O2—O1ii44.844 (12)Nav—O5—O2xvi83.448 (15)
Ta—O2—O3ii143.26 (2)Nav—O5—O3i110.093 (19)
Ta—O2—O4109.44 (2)Nav—O5—O3xviii101.99 (2)
Ta—O2—O4ii45.525 (11)Nav—O5—O4ii134.574 (18)
Ta—O2—O5viii146.961 (19)Taxvi—O5—Geii127.68 (3)
Ta—O2—O5iii45.274 (11)Taxvi—O5—O1xi45.671 (12)
Ge—O2—O1vi162.24 (2)Taxvi—O5—O1ii42.760 (10)
Ge—O2—O1ii100.72 (2)Taxvi—O5—O2ii122.614 (18)
Ge—O2—O3ii38.123 (11)Taxvi—O5—O2xvi44.315 (11)
Ge—O2—O433.944 (13)Taxvi—O5—O3i152.85 (2)
Ge—O2—O4ii137.71 (2)Taxvi—O5—O3xviii44.769 (11)
Ge—O2—O5viii35.737 (13)Taxvi—O5—O4ii95.912 (18)
Ge—O2—O5iii111.910 (19)Geii—O5—O1xi145.594 (19)
O1vi—O2—O1ii88.916 (15)Geii—O5—O1ii94.16 (2)
O1vi—O2—O3ii152.74 (2)Geii—O5—O2ii35.560 (11)
O1vi—O2—O4146.358 (19)Geii—O5—O2xvi92.45 (2)
O1vi—O2—O4ii60.048 (14)Geii—O5—O3i33.581 (11)
O1vi—O2—O5viii127.11 (2)Geii—O5—O3xviii147.86 (2)
O1vi—O2—O5iii60.645 (13)Geii—O5—O4ii34.856 (12)
O1ii—O2—O1vi88.916 (15)O1xi—O5—O1ii88.431 (15)
O1ii—O2—O3ii104.713 (19)O1xi—O5—O2ii112.922 (15)
O1ii—O2—O468.345 (16)O1xi—O5—O2xvi60.104 (14)
O1ii—O2—O4ii60.343 (16)O1xi—O5—O3i160.83 (2)
O1ii—O2—O5viii126.06 (2)O1xi—O5—O3xviii58.833 (14)
O1ii—O2—O5iii58.631 (14)O1xi—O5—O4ii133.697 (18)
O3ii—O2—O460.489 (14)O1ii—O5—O1xi88.431 (15)
O3ii—O2—O4ii106.124 (17)O1ii—O5—O2ii112.69 (2)
O3ii—O2—O5viii62.759 (14)O1ii—O5—O2xvi58.337 (12)
O3ii—O2—O5iii146.48 (2)O1ii—O5—O3i110.313 (19)
O4—O2—O4ii120.99 (2)O1ii—O5—O3xviii59.815 (14)
O4—O2—O5viii60.039 (15)O1ii—O5—O4ii59.308 (14)
O4—O2—O5iii85.988 (16)O2ii—O5—O2xvi78.305 (15)
O4ii—O2—O4120.99 (2)O2ii—O5—O3i56.984 (13)
O4ii—O2—O5viii167.507 (17)O2ii—O5—O3xviii167.348 (17)
O4ii—O2—O5iii90.777 (15)O2ii—O5—O4ii61.027 (15)
O5viii—O2—O5iii101.695 (16)O2xvi—O5—O2ii78.305 (15)
O5iii—O2—O5viii101.695 (16)O2xvi—O5—O3i126.03 (2)
Naviii—O3—Tavii101.647 (19)O2xvi—O5—O3xviii89.062 (15)
Naviii—O3—Geviii95.044 (16)O2xvi—O5—O4ii74.272 (17)
Naviii—O3—O1xv99.19 (2)O3i—O5—O3xviii133.870 (15)
Naviii—O3—O1xii96.822 (18)O3i—O5—O4ii58.979 (15)
Naviii—O3—O2viii56.914 (14)O3xviii—O5—O3i133.870 (15)
Naviii—O3—O4viii110.465 (17)O3xviii—O5—O4ii116.386 (18)
Naviii—O3—O4xii146.80 (2)
Symmetry codes: (i) x, y+1, z; (ii) x+1, y+1/2, z+1/2; (iii) x, y+3/2, z+1/2; (iv) x1, y, z; (v) x+1, y+2, z; (vi) x+1, y+1, z+1; (vii) x+2, y+1, z+1; (viii) x+1, y1/2, z+1/2; (ix) x1, y+1/2, z1/2; (x) x, y+1/2, z+1/2; (xi) x+1, y+1, z; (xii) x+1, y+1/2, z+1/2; (xiii) x, y1, z; (xiv) x+2, y1/2, z+1/2; (xv) x+1, y, z; (xvi) x, y+3/2, z1/2; (xvii) x, y+1/2, z1/2; (xviii) x+2, y+1/2, z+1/2.
(2) top
Crystal data top
GeNaO5TaZ = 4
Mr = 356.5F(000) = 624
Monoclinic, C2/cDx = 5.745 Mg m3
Hall symbol: -C 2ycSynchrotron radiation, λ = 0.39184 Å
a = 6.854 (1) ŵ = 6.95 mm1
b = 8.933 (1) ÅT = 295 K
c = 7.418 (1) ÅTabular, colourless
β = 114.858 (2)°0.1 × 0.09 × 0.05 mm
V = 412.10 (9) Å3
Data collection top
Beamline F1 at Hasylab
diffractometer
Rint = 0.048
φ–scanθmax = 53.3°, θmin = 2.3°
95651 measured reflectionsh = 2828
14190 independent reflectionsk = 3529
11959 reflections with I > 3σ(I)l = 2926
Refinement top
Refinement on F2Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
R[F2 > 2σ(F2)] = 0.020(Δ/σ)max = 0.001
wR(F2) = 0.066Δρmax = 2.59 e Å3
S = 1.02Δρmin = 2.42 e Å3
14190 reflectionsExtinction correction: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
54 parametersExtinction coefficient: 0.00728 (19)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Na00.32594 (11)0.750.0200 (2)
Ta0000.006843 (5)
Ge00.317582 (8)0.250.006317 (8)
O100.06634 (6)0.750.00941 (7)
O20.19575 (6)0.43833 (5)0.41118 (6)0.01141 (6)
O30.09772 (6)0.20534 (4)0.11237 (6)0.01002 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na0.0153 (3)0.0127 (3)0.0282 (4)00.0053 (3)0
Ta0.006618 (6)0.006617 (7)0.006871 (7)0.000740 (2)0.002422 (4)0.000577 (3)
Ge0.006038 (10)0.005849 (11)0.006682 (12)00.002299 (8)0
O10.01312 (12)0.00965 (9)0.00612 (7)00.00471 (7)0
O20.00816 (6)0.01219 (9)0.01282 (9)0.00334 (6)0.00336 (6)0.00369 (8)
O30.01225 (8)0.00757 (6)0.01229 (8)0.00119 (6)0.00715 (7)0.00271 (6)
Geometric parameters (Å, º) top
Na—O12.3189 (11)Ge—O3v1.7525 (5)
Na—O2i2.5130 (9)O1—O2xii2.7508 (4)
Na—O2ii2.5130 (9)O1—O2iv2.8064 (5)
Na—O3iii2.7058 (6)O1—O2xiii2.7508 (4)
Na—O3iv2.5211 (4)O1—O2vi2.8064 (5)
Na—O3v2.7057 (6)O1—O3iii2.7753 (5)
Na—O3vi2.5211 (4)O1—O3viii2.8206 (6)
Ta—O1vii1.9469 (2)O1—O3v2.7753 (5)
Ta—O1viii1.9469 (2)O1—O3xiv2.8206 (6)
Ta—O2ix1.9827 (4)O2—O2v2.7429 (4)
Ta—O2x1.9827 (4)O2—O32.9059 (6)
Ta—O32.0096 (3)O2—O3v2.8483 (6)
Ta—O3xi2.0096 (3)O2—O3xv2.8162 (6)
Ge—O21.7448 (4)O2—O3xvi2.8298 (5)
Ge—O2v1.7448 (4)O3—O3v2.8746 (7)
Ge—O31.7525 (5)
O1—Na—O2i146.925 (14)O3xiv—O1—O3iii137.578 (15)
O1—Na—O2ii146.925 (14)O3xiv—O1—O3viii61.271 (17)
O1—Na—O3iii66.54 (2)O3xiv—O1—O3v91.816 (13)
O1—Na—O3iv83.64 (2)Nai—O2—Taxv101.65 (2)
O1—Na—O3v66.54 (2)Nai—O2—Ge95.110 (18)
O1—Na—O3vi83.64 (2)Nai—O2—O1xvii97.72 (2)
O2i—Na—O2ii66.15 (3)Nai—O2—O1iv98.829 (18)
O2i—Na—O3iii131.76 (2)Nai—O2—O2v56.925 (16)
O2i—Na—O3iv124.04 (3)Nai—O2—O3109.346 (18)
O2i—Na—O3v90.075 (15)Nai—O2—O3v111.170 (17)
O2i—Na—O3vi68.032 (16)Nai—O2—O3xv56.121 (15)
O2ii—Na—O2i66.15 (3)Nai—O2—O3xvi146.89 (2)
O2ii—Na—O3iii90.075 (15)Taxv—O2—Ge142.93 (3)
O2ii—Na—O3iv68.032 (16)Taxv—O2—O1xvii45.041 (7)
O2ii—Na—O3v131.76 (2)Taxv—O2—O1iv43.915 (11)
O2ii—Na—O3vi124.04 (3)Taxv—O2—O2v142.80 (3)
O3iii—Na—O3iv77.393 (16)Taxv—O2—O3109.03 (2)
O3iii—Na—O3v133.07 (4)Taxv—O2—O3v147.18 (2)
O3iii—Na—O3vi97.472 (18)Taxv—O2—O3xv45.526 (12)
O3iv—Na—O3iii77.393 (16)Taxv—O2—O3xvi45.246 (11)
O3iv—Na—O3v97.472 (18)Ge—O2—O1xvii162.23 (3)
O3iv—Na—O3vi167.28 (4)Ge—O2—O1iv101.18 (2)
O3v—Na—O3iii133.07 (4)Ge—O2—O2v38.185 (11)
O3v—Na—O3iv97.472 (18)Ge—O2—O333.892 (13)
O3v—Na—O3vi77.393 (16)Ge—O2—O3v35.558 (13)
O3vi—Na—O3iii97.472 (18)Ge—O2—O3xv137.97 (2)
O3vi—Na—O3iv167.28 (4)Ge—O2—O3xvi112.26 (2)
O3vi—Na—O3v77.393 (16)O1xvii—O2—O1iv88.956 (11)
O1vii—Ta—O1viii180O1xvii—O2—O2v152.20 (2)
O1vii—Ta—O2ix88.853 (15)O1xvii—O2—O3146.938 (18)
O1vii—Ta—O2x91.147 (15)O1xvii—O2—O3v127.18 (2)
O1vii—Ta—O389.072 (19)O1xvii—O2—O3xv59.790 (13)
O1vii—Ta—O3xi90.928 (19)O1xvii—O2—O3xvi60.699 (13)
O1viii—Ta—O1vii180O1iv—O2—O1xvii88.956 (11)
O1viii—Ta—O2ix91.147 (15)O1iv—O2—O2v104.976 (19)
O1viii—Ta—O2x88.853 (15)O1iv—O2—O368.860 (17)
O1viii—Ta—O390.928 (19)O1iv—O2—O3v126.52 (2)
O1viii—Ta—O3xi89.072 (19)O1iv—O2—O3xv60.217 (17)
O2ix—Ta—O2x180O1iv—O2—O3xvi58.995 (14)
O2ix—Ta—O389.724 (17)O2v—O2—O360.479 (14)
O2ix—Ta—O3xi90.276 (17)O2v—O2—O3v62.595 (14)
O2x—Ta—O2ix180O2v—O2—O3xv106.199 (18)
O2x—Ta—O390.276 (17)O2v—O2—O3xvi146.99 (2)
O2x—Ta—O3xi89.724 (17)O3—O2—O3v59.932 (16)
O3—Ta—O3xi180O3—O2—O3xv121.36 (2)
O3xi—Ta—O3180O3—O2—O3xvi86.510 (16)
O2—Ge—O2v103.630 (18)O3v—O2—O359.932 (16)
O2—Ge—O3112.38 (2)O3v—O2—O3xv167.287 (17)
O2—Ge—O3v109.06 (2)O3v—O2—O3xvi101.935 (17)
O2v—Ge—O2103.630 (18)O3xv—O2—O3121.36 (2)
O2v—Ge—O3109.06 (2)O3xv—O2—O3v167.287 (17)
O2v—Ge—O3v112.38 (2)O3xv—O2—O3xvi90.772 (15)
O3—Ge—O3v110.199 (19)O3xvi—O2—O386.510 (16)
O3v—Ge—O3110.199 (19)O3xvi—O2—O3v101.935 (17)
Na—O1—Taiii107.722 (14)O3xvi—O2—O3xv90.772 (15)
Na—O1—Tav107.722 (14)Navii—O3—Naiv102.607 (19)
Na—O1—O2xii114.564 (13)Navii—O3—Ta92.94 (2)
Na—O1—O2iv90.852 (13)Navii—O3—Ge110.81 (2)
Na—O1—O2xiii114.564 (13)Navii—O3—O1vii50.04 (2)
Na—O1—O2vi90.852 (13)Navii—O3—O1viii134.82 (2)
Na—O1—O3iii63.424 (12)Navii—O3—O2110.73 (2)
Na—O1—O3viii149.364 (11)Navii—O3—O2v76.976 (18)
Na—O1—O3v63.424 (12)Navii—O3—O2ix101.34 (2)
Na—O1—O3xiv149.364 (11)Navii—O3—O2x82.941 (17)
Taiii—O1—Tav144.56 (3)Navii—O3—O3v135.319 (18)
Taiii—O1—O2xii116.119 (18)Naiv—O3—Navii102.607 (19)
Taiii—O1—O2iv134.332 (12)Naiv—O3—Ta100.60 (3)
Taiii—O1—O2xiii46.106 (11)Naiv—O3—Ge116.63 (2)
Taiii—O1—O2vi44.938 (7)Naiv—O3—O1vii96.905 (19)
Taiii—O1—O3iii46.387 (9)Naiv—O3—O1viii98.27 (2)
Taiii—O1—O3viii45.429 (12)Naiv—O3—O284.70 (2)
Taiii—O1—O3v164.187 (16)Naiv—O3—O2v136.86 (3)
Taiii—O1—O3xiv100.25 (2)Naiv—O3—O2ix55.85 (2)
Tav—O1—Taiii144.56 (3)Naiv—O3—O2x145.07 (3)
Tav—O1—O2xii46.106 (11)Naiv—O3—O3v117.982 (15)
Tav—O1—O2iv44.938 (7)Ta—O3—Ge128.43 (3)
Tav—O1—O2xiii116.119 (18)Ta—O3—O1vii44.541 (12)
Tav—O1—O2vi134.332 (12)Ta—O3—O1viii43.642 (9)
Tav—O1—O3iii164.187 (16)Ta—O3—O2154.16 (2)
Tav—O1—O3viii100.25 (2)Ta—O3—O2v122.541 (18)
Tav—O1—O3v46.387 (9)Ta—O3—O2ix44.750 (10)
Tav—O1—O3xiv45.429 (12)Ta—O3—O2x44.478 (11)
O2xii—O1—O2iv91.044 (14)Ta—O3—O3v96.953 (18)
O2xii—O1—O2xiii130.87 (2)Ge—O3—O1vii145.540 (18)
O2xii—O1—O2vi88.247 (14)Ge—O3—O1viii94.26 (2)
O2xii—O1—O3iii148.491 (14)Ge—O3—O233.724 (10)
O2xii—O1—O3viii76.638 (16)Ge—O3—O2v35.379 (12)
O2xii—O1—O3v61.276 (12)Ge—O3—O2ix147.76 (2)
O2xii—O1—O3xiv61.036 (14)Ge—O3—O2x92.35 (2)
O2iv—O1—O2xii91.044 (14)Ge—O3—O3v34.901 (12)
O2iv—O1—O2xiii88.247 (14)O1vii—O3—O1viii88.184 (14)
O2iv—O1—O2vi178.30 (2)O1vii—O3—O2160.65 (2)
O2iv—O1—O3iii119.953 (14)O1vii—O3—O2v113.008 (15)
O2iv—O1—O3viii118.26 (2)O1vii—O3—O2ix58.934 (14)
O2iv—O1—O3v60.923 (12)O1vii—O3—O2x60.082 (13)
O2iv—O1—O3xiv60.064 (14)O1vii—O3—O3v133.886 (16)
O2xiii—O1—O2xii130.87 (2)O1viii—O3—O1vii88.184 (14)
O2xiii—O1—O2iv88.247 (14)O1viii—O3—O2110.739 (19)
O2xiii—O1—O2vi91.044 (14)O1viii—O3—O2v112.45 (2)
O2xiii—O1—O3iii61.276 (12)O1viii—O3—O2ix59.719 (13)
O2xiii—O1—O3viii61.036 (14)O1viii—O3—O2x58.265 (12)
O2xiii—O1—O3v148.490 (14)O1viii—O3—O3v59.364 (13)
O2xiii—O1—O3xiv76.638 (16)O2—O3—O2v56.926 (13)
O2vi—O1—O2xii88.247 (14)O2—O3—O2ix133.854 (16)
O2vi—O1—O2iv178.30 (2)O2—O3—O2x126.07 (2)
O2vi—O1—O2xiii91.044 (14)O2—O3—O3v59.039 (15)
O2vi—O1—O3iii60.923 (12)O2v—O3—O256.926 (13)
O2vi—O1—O3viii60.064 (14)O2v—O3—O2ix167.287 (17)
O2vi—O1—O3v119.953 (14)O2v—O3—O2x78.065 (15)
O2vi—O1—O3xiv118.26 (2)O2v—O3—O3v61.029 (16)
O3iii—O1—O3viii91.816 (13)O2ix—O3—O2133.854 (16)
O3iii—O1—O3v126.85 (2)O2ix—O3—O2v167.287 (17)
O3iii—O1—O3xiv137.578 (15)O2ix—O3—O2x89.228 (15)
O3viii—O1—O3iii91.816 (13)O2ix—O3—O3v116.137 (18)
O3viii—O1—O3v137.578 (15)O2x—O3—O2126.07 (2)
O3viii—O1—O3xiv61.271 (17)O2x—O3—O2v78.065 (15)
O3v—O1—O3iii126.85 (2)O2x—O3—O2ix89.228 (15)
O3v—O1—O3viii137.578 (15)O2x—O3—O3v74.547 (17)
O3v—O1—O3xiv91.816 (13)
Symmetry codes: (i) x, y+1, z+1; (ii) x, y+1, z+1/2; (iii) x, y, z+1; (iv) x+1/2, y+1/2, z+1; (v) x, y, z+1/2; (vi) x1/2, y+1/2, z+1/2; (vii) x, y, z1; (viii) x, y, z+1; (ix) x+1/2, y1/2, z+1/2; (x) x1/2, y+1/2, z1/2; (xi) x, y, z; (xii) x1/2, y1/2, z; (xiii) x+1/2, y1/2, z+3/2; (xiv) x, y, z+1/2; (xv) x+1/2, y+1/2, z+1/2; (xvi) x+1/2, y+1/2, z+1/2; (xvii) x+1/2, y+1/2, z.
 

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