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Modulated structure and phase transitions of Sr10Ga6O19

Authors:

Kruger, Hannes; Lazic, Biljana; Arroyabe, Erik; Kahlenberg, Volker

Journal:

Acta Crystallographica, Section B 65 587-592 (2009)

DOI:

https://doi.org/10.1107/S0108768109026974

B-IncStrDB ID: 54PfivfKisS Entry date: 2022-01-23 Last revision: 2022-01-24

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Chemical data

Structural Formula Sum: Ga6 O19 Sr10 [ Help ]

Formula weight: 1598.5 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: C2/c(0β0)s0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,x2,1/2-x3,1/2+x4
3 -x1,-x2,-x3,-x4
4 x1,-x2,1/2+x3,1/2-x4
5 1/2+x1,1/2+x2,x3,x4
6 1/2-x1,1/2+x2,1/2-x3,1/2+x4
7 1/2-x1,1/2-x2,-x3,-x4
8 1/2+x1,1/2-x2,1/2+x3,1/2-x4

a: 34.9145(13) Å [ Help ]

b: 7.9369(2) Å [ Help ]

c: 15.9150(7) Å [ Help ]

α: 90 ° [ Help ]

β: 103.551(3) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 4287.5(3) Å3 [ Help ]

Z: 8 [ Help ]

Cell determination reflection Nb.: 21142 [ Help ]

θ(min) for cell determination: 1.31 ° [ Help ]

θ(max) for cell determination: 27.33 ° [ Help ]

Cell measurement temperature: 298 K [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.00000 0.4288(2) 0.00000

μ: 32.134 mm-1 [ Help ]

Absorption correction type: gaussian [ Help ]

Absorption correction remarks: (Jana2000; Petricek, Dusek & Palatinus, 2000) [ Help ]

Minimum transmission factor: 0.065 [ Help ]

Maximum transmission factor: 0.188 [ Help ]

Refinement details

Total nb. of reflections: 15579 [ Help ]

Nb. of observed reflections: 10533 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(all): 0.1383 [ Help ]

R(obs): 0.0840 [ Help ]

wR(obs): 0.0677 [ Help ]

wR(all): 0.0734 [ Help ]

S(all): 2.65 [ Help ]

Nb. of reflections: 15579 [ Help ]

Nb. of parameters: 947 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0005 [ Help ]

Δ/σ(mean): 0.0000 [ Help ]

Δρ(max): 5.43 e_Å-3 [ Help ]

Δρ(min): -4.45 e_Å-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 204E1(11) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Sr Sr1 0.12665(2) 0.25388(11) 0.33080(4) 0.0189(2) Uani d . 1 . .
Sr Sr2 0.11980(2) 0.70640(11) 0.07581(4) 0.0190(2) Uani d . 1 . .
Sr Sr3 0.064701(19) 0.44971(10) 0.16632(4) 0.0150(2) Uani d . 1 . .
Sr Sr4 0.00307(2) 0.75540(11) 0.02750(5) 0.0188(2) Uani d . 1 . .
Sr Sr5 0.18709(2) 0.02136(11) 0.47955(5) 0.0184(2) Uani d . 1 . .
Sr Sr6 0.12327(3) 0.75273(12) 0.31782(5) 0.0269(3) Uani d . 1 . .
Sr Sr7 0.24952(3) 0.22230(14) 0.35131(6) 0.0297(3) Uani d . 1 . .
Sr Sr8 0.13223(4) 0.24973(16) 0.06015(6) 0.0341(4) Uani d . 1 . .
Sr Sr9 0 0.70626(15) 0.25 0.0208(4) Uani d . 1 . .
Sr Sr10 0 0.15425(16) 0.25 0.0231(4) Uani d . 1 . .
Sr Sr11 0.25377(2) 0.24876(12) 0.12156(5) 0.0212(3) Uani d . 1 . .
Ga Ga1 0.05641(2) 0.53690(12) -0.09006(5) 0.0140(2) Uani d . 1 . .
Ga Ga2 0.06408(2) 0.99057(11) -0.06778(5) 0.0151(3) Uani d . 1 . .
Ga Ga3 0.07387(3) 0.99282(11) 0.15147(5) 0.0144(3) Uani d . 1 . .
Ga Ga4 0.17987(2) 0.97267(12) 0.21489(5) 0.0138(2) Uani d . 1 . .
Ga Ga5 0.18539(2) 0.50883(11) 0.23602(5) 0.0140(3) Uani d . 1 . .
Ga Ga6 0.19506(2) 0.49157(11) 0.46424(5) 0.0145(3) Uani d . 1 . .
O O1 0.18381(18) 0.0558(10) 0.3223(4) 0.027(2) Uani d . 1 . .
O O2 0.16692(19) 0.3213(9) 0.4929(4) 0.033(2) Uani d . 1 . .
O O3 0.02288(19) 0.0815(9) 0.8560(3) 0.030(2) Uani d . 1 . .
O O4 0.06491(17) 0.7680(8) 0.1670(3) 0.0223(19) Uani d . 1 . .
O O5 0.22824(19) 0.4425(12) 0.2062(5) 0.038(3) Uani d . 1 . .
O O6 0.05170(16) 0.0492(8) 0.0379(3) 0.0206(17) Uani d . 1 . .
O O7 0.1887(2) 0.4651(11) 0.3482(4) 0.031(3) Uani d . 1 . .
O O8 0.13548(16) 0.4493(10) 0.1818(4) 0.027(2) Uani d . 1 . .
O O9 0.06597(15) 0.1615(7) 0.2220(3) 0.0168(16) Uani d . 1 . .
O O10 0.08152(16) 0.4870(7) 0.8252(3) 0.0203(17) Uani d . 1 . .
O O11 0.0607(3) 0.7640(10) -0.0634(5) 0.046(4) Uani d . 1 . .
O O12 0.12773(18) 0.9882(9) 0.1545(5) 0.021(2) Uani d . 1 . .
O O13 0.2453(2) 0.4666(18) 0.5109(5) 0.056(5) Uani d . 1 . .
O O14 0.07445(18) 0.4457(8) 0.0168(3) 0.026(2) Uani d . 1 . .
O O15 0.11442(16) 0.0357(10) -0.0708(4) 0.028(2) Uani d . 1 . .
O O16 0.1868(2) 0.7428(9) 0.2318(5) 0.030(3) Uani d . 1 . .
O O17 0.00338(15) 0.5050(10) 0.8752(4) 0.027(2) Uani d . 1 . .
O O18 0.1826(3) 0.7078(11) 0.4740(5) 0.037(4) Uani d . 1 . .
O O19 0.2032(2) 0.0429(10) 0.1338(4) 0.028(2) Uani d . 1 . .

ADP components: [ Help ]

Atom site label U11 U22 U33 U12 U13 U23 Atom site symbol
Sr1 0.0177(3) 0.0180(5) 0.0189(3) 0.0003(3) 0.0001(3) -0.0003(3) Sr
Sr2 0.0237(4) 0.0171(5) 0.0178(3) -0.0001(3) 0.0082(3) -0.0010(3) Sr
Sr3 0.0128(3) 0.0164(4) 0.0152(3) -0.0003(3) 0.0021(2) 0.0020(3) Sr
Sr4 0.0198(4) 0.0200(5) 0.0163(3) 0.0046(3) 0.0033(3) 0.0017(3) Sr
Sr5 0.0166(3) 0.0196(4) 0.0175(3) 0.0032(3) 0.0011(3) 0.0012(3) Sr
Sr6 0.0377(5) 0.0206(5) 0.0216(4) -0.0091(4) 0.0057(3) -0.0009(3) Sr
Sr7 0.0273(4) 0.0268(6) 0.0399(5) 0.0036(4) 0.0179(4) 0.0058(4) Sr
Sr8 0.0528(7) 0.0302(8) 0.0242(4) 0.0163(6) 0.0186(4) 0.0004(4) Sr
Sr9 0.0276(6) 0.0207(6) 0.0142(4) 0 0.0053(4) 0 Sr
Sr10 0.0203(5) 0.0254(7) 0.0258(5) 0 0.0097(4) 0 Sr
Sr11 0.0197(4) 0.0256(6) 0.0191(3) -0.0014(3) 0.0064(3) -0.0018(3) Sr
Ga1 0.0147(4) 0.0147(5) 0.0128(3) -0.0019(3) 0.0036(3) -0.0019(3) Ga
Ga2 0.0154(4) 0.0154(5) 0.0145(4) 0.0026(3) 0.0037(3) 0.0015(3) Ga
Ga3 0.0153(4) 0.0127(5) 0.0138(4) 0.0033(3) 0.0003(3) -0.0006(3) Ga
Ga4 0.0149(4) 0.0138(5) 0.0130(4) 0.0004(3) 0.0042(3) 0.0007(3) Ga
Ga5 0.0146(4) 0.0142(5) 0.0129(4) 0.0013(3) 0.0027(3) -0.0002(3) Ga
Ga6 0.0158(4) 0.0140(5) 0.0133(4) -0.0001(3) 0.0024(3) 0.0003(3) Ga
O1 0.028(3) 0.037(5) 0.018(3) 0.004(3) 0.008(2) -0.006(3) O
O2 0.039(4) 0.038(4) 0.031(3) -0.015(3) 0.022(3) 0.000(3) O
O3 0.037(4) 0.038(4) 0.016(3) 0.020(3) 0.004(2) -0.002(2) O
O4 0.026(3) 0.017(3) 0.024(3) 0.003(3) 0.005(2) -0.003(2) O
O5 0.025(3) 0.038(6) 0.060(5) 0.005(4) 0.031(3) 0.005(4) O
O6 0.023(3) 0.019(3) 0.018(2) 0.006(2) 0.000(2) -0.002(2) O
O7 0.046(5) 0.029(6) 0.018(3) -0.009(4) 0.007(3) 0.002(3) O
O8 0.016(3) 0.040(5) 0.024(3) -0.001(3) 0.002(2) 0.001(3) O
O9 0.022(3) 0.012(3) 0.017(2) -0.002(2) 0.007(2) -0.0008(19) O
O10 0.026(3) 0.018(3) 0.019(2) 0.005(2) 0.009(2) 0.001(2) O
O11 0.071(8) 0.028(5) 0.046(5) -0.004(5) 0.030(5) -0.003(3) O
O12 0.020(3) 0.021(4) 0.021(4) -0.002(3) 0.003(3) 0.005(3) O
O13 0.015(3) 0.118(15) 0.035(5) -0.001(5) 0.009(3) 0.009(6) O
O14 0.036(3) 0.030(4) 0.013(2) 0.002(3) 0.007(2) -0.005(2) O
O15 0.019(3) 0.042(6) 0.023(3) 0.000(3) 0.005(2) -0.006(3) O
O16 0.031(4) 0.014(4) 0.044(5) -0.002(3) 0.010(3) 0.005(3) O
O17 0.012(3) 0.040(6) 0.031(3) -0.003(3) 0.006(2) -0.005(3) O
O18 0.061(8) 0.023(5) 0.032(5) 0.000(5) 0.020(5) 0.003(3) O
O19 0.033(4) 0.030(5) 0.022(3) -0.006(3) 0.009(3) 0.000(3) O

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_x q_y q_z
1 0.00000 0.4288 0.00000

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Sr1x1 Sr1 x 1
Sr1y1 Sr1 y 1
Sr1z1 Sr1 z 1
Sr2x1 Sr2 x 1
Sr2y1 Sr2 y 1
Sr2z1 Sr2 z 1
Sr3x1 Sr3 x 1
Sr3y1 Sr3 y 1
Sr3z1 Sr3 z 1
Sr4x1 Sr4 x 1
Sr4y1 Sr4 y 1
Sr4z1 Sr4 z 1
Sr5x1 Sr5 x 1
Sr5y1 Sr5 y 1
Sr5z1 Sr5 z 1
Sr6x1 Sr6 x 1
Sr6y1 Sr6 y 1
Sr6z1 Sr6 z 1
Sr7x1 Sr7 x 1
Sr7y1 Sr7 y 1
Sr7z1 Sr7 z 1
Sr8x1 Sr8 x 1
Sr8y1 Sr8 y 1
Sr8z1 Sr8 z 1
Sr9x1 Sr9 x 1
Sr9y1 Sr9 y 1
Sr9z1 Sr9 z 1
Sr10x1 Sr10 x 1
Sr10y1 Sr10 y 1
Sr10z1 Sr10 z 1
Sr11x1 Sr11 x 1
Sr11y1 Sr11 y 1
Sr11z1 Sr11 z 1
Ga1x1 Ga1 x 1
Ga1y1 Ga1 y 1
Ga1z1 Ga1 z 1
Ga2x1 Ga2 x 1
Ga2y1 Ga2 y 1
Ga2z1 Ga2 z 1
Ga3x1 Ga3 x 1
Ga3y1 Ga3 y 1
Ga3z1 Ga3 z 1
Ga4x1 Ga4 x 1
Ga4y1 Ga4 y 1
Ga4z1 Ga4 z 1
Ga5x1 Ga5 x 1
Ga5y1 Ga5 y 1
Ga5z1 Ga5 z 1
Ga6x1 Ga6 x 1
Ga6y1 Ga6 y 1
Ga6z1 Ga6 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O4x1 O4 x 1
O4y1 O4 y 1
O4z1 O4 z 1
O5x1 O5 x 1
O5y1 O5 y 1
O5z1 O5 z 1
O6x1 O6 x 1
O6y1 O6 y 1
O6z1 O6 z 1
O7x1 O7 x 1
O7y1 O7 y 1
O7z1 O7 z 1
O8x1 O8 x 1
O8y1 O8 y 1
O8z1 O8 z 1
O9x1 O9 x 1
O9y1 O9 y 1
O9z1 O9 z 1
O10x1 O10 x 1
O10y1 O10 y 1
O10z1 O10 z 1
O11x1 O11 x 1
O11y1 O11 y 1
O11z1 O11 z 1
O12x1 O12 x 1
O12y1 O12 y 1
O12z1 O12 z 1
O13x1 O13 x 1
O13y1 O13 y 1
O13z1 O13 z 1
O14x1 O14 x 1
O14y1 O14 y 1
O14z1 O14 z 1
O15x1 O15 x 1
O15y1 O15 y 1
O15z1 O15 z 1
O16x1 O16 x 1
O16y1 O16 y 1
O16z1 O16 z 1
O17x1 O17 x 1
O17y1 O17 y 1
O17z1 O17 z 1
O18x1 O18 x 1
O18y1 O18 y 1
O18z1 O18 z 1
O19x1 O19 x 1
O19y1 O19 y 1
O19z1 O19 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Sr1x1 0.00186(3) -0.00110(3)
Sr1y1 0.00755(18) 0.01151(19)
Sr1z1 0.00304(8) -0.00036(8)
Sr2x1 0.00029(4) -0.00213(4)
Sr2y1 -0.0017(2) 0.01907(18)
Sr2z1 0.00338(8) -0.00329(8)
Sr3x1 0.00071(3) -0.00029(3)
Sr3y1 -0.00007(17) -0.00885(17)
Sr3z1 0.00017(8) -0.00644(7)
Sr4x1 0.00413(4) -0.00487(4)
Sr4y1 0.01269(19) -0.0163(2)
Sr4z1 0.00200(8) -0.00422(8)
Sr5x1 0.00108(3) -0.00089(3)
Sr5y1 0.00600(19) 0.00270(19)
Sr5z1 -0.00273(8) -0.00912(8)
Sr6x1 -0.00332(4) -0.00066(4)
Sr6y1 0.0158(2) -0.0061(2)
Sr6z1 0.00546(9) -0.00718(9)
Sr7x1 -0.00146(4) 0.00244(4)
Sr7y1 -0.0272(2) -0.0077(2)
Sr7z1 -0.00832(10) 0.00220(10)
Sr8x1 0.00592(5) 0.00210(5)
Sr8y1 0.0311(2) 0.0151(3)
Sr8z1 0.00117(9) -0.00535(10)
Sr9x1 -0.00604(6) 0.00492(6)
Sr9y1 0 0
Sr9z1 -0.00369(11) -0.00069(12)
Sr10x1 0.00476(5) -0.00069(5)
Sr10y1 0 0
Sr10z1 -0.00067(12) -0.00439(12)
Sr11x1 0.00225(4) 0.00320(4)
Sr11y1 0.0196(2) -0.0205(2)
Sr11z1 -0.00124(9) 0.00217(8)
Ga1x1 0.00048(4) -0.00251(4)
Ga1y1 -0.0009(2) -0.0108(2)
Ga1z1 0.00230(8) 0.00014(9)
Ga2x1 0.00243(4) -0.00168(4)
Ga2y1 0.0125(2) -0.0041(2)
Ga2z1 0.00102(9) -0.00285(9)
Ga3x1 0.00472(4) -0.00203(4)
Ga3y1 0.0083(2) 0.0019(2)
Ga3z1 -0.00522(9) 0.00022(9)
Ga4x1 -0.00155(4) 0.00016(4)
Ga4y1 0.0019(2) 0.0096(2)
Ga4z1 -0.00515(8) 0.00243(9)
Ga5x1 0.00108(4) 0.00182(4)
Ga5y1 0.0136(2) 0.0057(2)
Ga5z1 0.00450(8) 0.00129(9)
Ga6x1 0.00027(4) 0.00364(4)
Ga6y1 0.0083(2) -0.0092(2)
Ga6z1 -0.00051(9) -0.00078(9)
O1x1 -0.0038(3) 0.0005(3)
O1y1 -0.0035(17) 0.0389(15)
O1z1 -0.0061(6) -0.0038(6)
O2x1 0.0023(3) -0.0040(3)
O2y1 0.0039(16) 0.0099(15)
O2z1 0.0009(7) -0.0045(6)
O3x1 -0.0025(3) -0.0018(3)
O3y1 -0.0145(15) -0.0052(15)
O3z1 0.0015(6) -0.0020(6)
O4x1 0.0043(3) -0.0060(3)
O4y1 0.0092(13) -0.0025(13)
O4z1 -0.0003(6) -0.0021(6)
O5x1 -0.0004(3) -0.0021(3)
O5y1 0.0403(18) -0.0230(19)
O5z1 -0.0082(8) -0.0055(8)
O6x1 -0.0023(3) 0.0008(2)
O6y1 0.0055(13) 0.0071(13)
O6z1 -0.0011(6) -0.0002(6)
O7x1 0.0101(3) -0.0007(4)
O7y1 -0.0415(16) 0.0092(19)
O7z1 0.0031(6) -0.0008(7)
O8x1 0.0010(3) -0.0005(2)
O8y1 0.0121(16) 0.0266(15)
O8z1 0.0069(6) 0.0010(6)
O9x1 0.0057(2) -0.0004(3)
O9y1 -0.0022(12) 0.0010(12)
O9z1 0.0016(5) 0.0015(5)
O10x1 -0.0019(3) -0.0042(3)
O10y1 -0.0022(13) -0.0028(13)
O10z1 -0.0004(6) -0.0041(6)
O11x1 0.0074(5) -0.0102(4)
O11y1 0.0061(17) -0.0055(18)
O11z1 0.0079(8) -0.0039(8)
O12x1 0.0024(3) -0.0013(3)
O12y1 0.0276(13) 0.0021(17)
O12z1 -0.0282(6) 0.0068(9)
O13x1 0.0010(3) 0.0003(3)
O13y1 0.061(3) -0.049(3)
O13z1 0.0138(8) -0.0038(9)
O14x1 0.0020(3) 0.0041(3)
O14y1 0.0012(15) 0.0093(14)
O14z1 0.0017(6) 0.0001(6)
O15x1 0.0006(3) -0.0017(3)
O15y1 0.0445(15) -0.0071(18)
O15z1 -0.0067(6) -0.0045(6)
O16x1 -0.0084(3) 0.0040(4)
O16y1 0.0065(15) 0.0121(16)
O16z1 0.0102(8) 0.0166(8)
O17x1 0.0000(2) -0.0013(2)
O17y1 -0.0016(17) -0.0404(16)
O17z1 0.0039(7) 0.0077(6)
O18x1 -0.0159(4) 0.0036(5)
O18y1 0.0028(16) 0.0000(18)
O18z1 -0.0189(7) -0.0045(9)
O19x1 0.0083(3) -0.0010(3)
O19y1 -0.0058(16) -0.0289(16)
O19z1 0.0097(7) -0.0087(7)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
Sr1U111 Sr1 U11 1
Sr1U221 Sr1 U22 1
Sr1U331 Sr1 U33 1
Sr1U121 Sr1 U12 1
Sr1U131 Sr1 U13 1
Sr1U231 Sr1 U23 1
Sr2U111 Sr2 U11 1
Sr2U221 Sr2 U22 1
Sr2U331 Sr2 U33 1
Sr2U121 Sr2 U12 1
Sr2U131 Sr2 U13 1
Sr2U231 Sr2 U23 1
Sr3U111 Sr3 U11 1
Sr3U221 Sr3 U22 1
Sr3U331 Sr3 U33 1
Sr3U121 Sr3 U12 1
Sr3U131 Sr3 U13 1
Sr3U231 Sr3 U23 1
Sr4U111 Sr4 U11 1
Sr4U221 Sr4 U22 1
Sr4U331 Sr4 U33 1
Sr4U121 Sr4 U12 1
Sr4U131 Sr4 U13 1
Sr4U231 Sr4 U23 1
Sr5U111 Sr5 U11 1
Sr5U221 Sr5 U22 1
Sr5U331 Sr5 U33 1
Sr5U121 Sr5 U12 1
Sr5U131 Sr5 U13 1
Sr5U231 Sr5 U23 1
Sr6U111 Sr6 U11 1
Sr6U221 Sr6 U22 1
Sr6U331 Sr6 U33 1
Sr6U121 Sr6 U12 1
Sr6U131 Sr6 U13 1
Sr6U231 Sr6 U23 1
Sr7U111 Sr7 U11 1
Sr7U221 Sr7 U22 1
Sr7U331 Sr7 U33 1
Sr7U121 Sr7 U12 1
Sr7U131 Sr7 U13 1
Sr7U231 Sr7 U23 1
Sr8U111 Sr8 U11 1
Sr8U221 Sr8 U22 1
Sr8U331 Sr8 U33 1
Sr8U121 Sr8 U12 1
Sr8U131 Sr8 U13 1
Sr8U231 Sr8 U23 1
Sr9U111 Sr9 U11 1
Sr9U221 Sr9 U22 1
Sr9U331 Sr9 U33 1
Sr9U121 Sr9 U12 1
Sr9U131 Sr9 U13 1
Sr9U231 Sr9 U23 1
Sr10U111 Sr10 U11 1
Sr10U221 Sr10 U22 1
Sr10U331 Sr10 U33 1
Sr10U121 Sr10 U12 1
Sr10U131 Sr10 U13 1
Sr10U231 Sr10 U23 1
Sr11U111 Sr11 U11 1
Sr11U221 Sr11 U22 1
Sr11U331 Sr11 U33 1
Sr11U121 Sr11 U12 1
Sr11U131 Sr11 U13 1
Sr11U231 Sr11 U23 1
Ga1U111 Ga1 U11 1
Ga1U221 Ga1 U22 1
Ga1U331 Ga1 U33 1
Ga1U121 Ga1 U12 1
Ga1U131 Ga1 U13 1
Ga1U231 Ga1 U23 1
Ga2U111 Ga2 U11 1
Ga2U221 Ga2 U22 1
Ga2U331 Ga2 U33 1
Ga2U121 Ga2 U12 1
Ga2U131 Ga2 U13 1
Ga2U231 Ga2 U23 1
Ga3U111 Ga3 U11 1
Ga3U221 Ga3 U22 1
Ga3U331 Ga3 U33 1
Ga3U121 Ga3 U12 1
Ga3U131 Ga3 U13 1
Ga3U231 Ga3 U23 1
Ga4U111 Ga4 U11 1
Ga4U221 Ga4 U22 1
Ga4U331 Ga4 U33 1
Ga4U121 Ga4 U12 1
Ga4U131 Ga4 U13 1
Ga4U231 Ga4 U23 1
Ga5U111 Ga5 U11 1
Ga5U221 Ga5 U22 1
Ga5U331 Ga5 U33 1
Ga5U121 Ga5 U12 1
Ga5U131 Ga5 U13 1
Ga5U231 Ga5 U23 1
Ga6U111 Ga6 U11 1
Ga6U221 Ga6 U22 1
Ga6U331 Ga6 U33 1
Ga6U121 Ga6 U12 1
Ga6U131 Ga6 U13 1
Ga6U231 Ga6 U23 1
O1U111 O1 U11 1
O1U221 O1 U22 1
O1U331 O1 U33 1
O1U121 O1 U12 1
O1U131 O1 U13 1
O1U231 O1 U23 1
O2U111 O2 U11 1
O2U221 O2 U22 1
O2U331 O2 U33 1
O2U121 O2 U12 1
O2U131 O2 U13 1
O2U231 O2 U23 1
O3U111 O3 U11 1
O3U221 O3 U22 1
O3U331 O3 U33 1
O3U121 O3 U12 1
O3U131 O3 U13 1
O3U231 O3 U23 1
O4U111 O4 U11 1
O4U221 O4 U22 1
O4U331 O4 U33 1
O4U121 O4 U12 1
O4U131 O4 U13 1
O4U231 O4 U23 1
O5U111 O5 U11 1
O5U221 O5 U22 1
O5U331 O5 U33 1
O5U121 O5 U12 1
O5U131 O5 U13 1
O5U231 O5 U23 1
O6U111 O6 U11 1
O6U221 O6 U22 1
O6U331 O6 U33 1
O6U121 O6 U12 1
O6U131 O6 U13 1
O6U231 O6 U23 1
O7U111 O7 U11 1
O7U221 O7 U22 1
O7U331 O7 U33 1
O7U121 O7 U12 1
O7U131 O7 U13 1
O7U231 O7 U23 1
O8U111 O8 U11 1
O8U221 O8 U22 1
O8U331 O8 U33 1
O8U121 O8 U12 1
O8U131 O8 U13 1
O8U231 O8 U23 1
O9U111 O9 U11 1
O9U221 O9 U22 1
O9U331 O9 U33 1
O9U121 O9 U12 1
O9U131 O9 U13 1
O9U231 O9 U23 1
O10U111 O10 U11 1
O10U221 O10 U22 1
O10U331 O10 U33 1
O10U121 O10 U12 1
O10U131 O10 U13 1
O10U231 O10 U23 1
O11U111 O11 U11 1
O11U221 O11 U22 1
O11U331 O11 U33 1
O11U121 O11 U12 1
O11U131 O11 U13 1
O11U231 O11 U23 1
O12U111 O12 U11 1
O12U221 O12 U22 1
O12U331 O12 U33 1
O12U121 O12 U12 1
O12U131 O12 U13 1
O12U231 O12 U23 1
O13U111 O13 U11 1
O13U221 O13 U22 1
O13U331 O13 U33 1
O13U121 O13 U12 1
O13U131 O13 U13 1
O13U231 O13 U23 1
O14U111 O14 U11 1
O14U221 O14 U22 1
O14U331 O14 U33 1
O14U121 O14 U12 1
O14U131 O14 U13 1
O14U231 O14 U23 1
O15U111 O15 U11 1
O15U221 O15 U22 1
O15U331 O15 U33 1
O15U121 O15 U12 1
O15U131 O15 U13 1
O15U231 O15 U23 1
O16U111 O16 U11 1
O16U221 O16 U22 1
O16U331 O16 U33 1
O16U121 O16 U12 1
O16U131 O16 U13 1
O16U231 O16 U23 1
O17U111 O17 U11 1
O17U221 O17 U22 1
O17U331 O17 U33 1
O17U121 O17 U12 1
O17U131 O17 U13 1
O17U231 O17 U23 1
O18U111 O18 U11 1
O18U221 O18 U22 1
O18U331 O18 U33 1
O18U121 O18 U12 1
O18U131 O18 U13 1
O18U231 O18 U23 1
O19U111 O19 U11 1
O19U221 O19 U22 1
O19U331 O19 U33 1
O19U121 O19 U12 1
O19U131 O19 U13 1
O19U231 O19 U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Sr1U111 -0.0006(5) 0.0012(5)
Sr1U221 -0.0001(8) 0.0026(8)
Sr1U331 -0.0031(6) -0.0018(6)
Sr1U121 -0.0005(5) -0.0004(5)
Sr1U131 -0.0015(4) -0.0020(4)
Sr1U231 -0.0051(5) 0.0010(5)
Sr2U111 -0.0033(6) 0.0130(6)
Sr2U221 -0.0010(8) -0.0008(8)
Sr2U331 0.0011(6) 0.0053(6)
Sr2U121 -0.0026(5) -0.0010(5)
Sr2U131 0.0008(5) 0.0062(5)
Sr2U231 0.0015(5) -0.0012(5)
Sr3U111 0.0008(5) 0.0009(5)
Sr3U221 -0.0010(7) -0.0001(7)
Sr3U331 -0.0003(5) 0.0029(5)
Sr3U121 -0.0014(4) 0.0017(4)
Sr3U131 0.0004(4) 0.0013(4)
Sr3U231 0.0024(5) 0.0019(5)
Sr4U111 -0.0044(6) -0.0039(6)
Sr4U221 0.0010(8) 0.0048(8)
Sr4U331 -0.0005(6) 0.0002(6)
Sr4U121 -0.0002(5) -0.0007(5)
Sr4U131 0.0002(5) 0.0013(5)
Sr4U231 0.0009(5) 0.0013(5)
Sr5U111 -0.0033(5) -0.0019(5)
Sr5U221 0.0061(8) 0.0076(8)
Sr5U331 -0.0023(6) -0.0053(6)
Sr5U121 0.0007(5) 0.0032(5)
Sr5U131 -0.0014(4) 0.0010(4)
Sr5U231 -0.0030(5) 0.0024(5)
Sr6U111 0.0136(7) -0.0208(7)
Sr6U221 0.0099(9) -0.0046(9)
Sr6U331 -0.0098(7) -0.0026(7)
Sr6U121 -0.0077(6) 0.0131(6)
Sr6U131 -0.0093(5) -0.0004(6)
Sr6U231 0.0026(5) 0.0058(6)
Sr7U111 0.0124(7) 0.0019(7)
Sr7U221 0.0142(9) -0.0043(11)
Sr7U331 0.0230(8) -0.0152(8)
Sr7U121 0.0126(6) -0.0022(6)
Sr7U131 0.0205(6) -0.0023(6)
Sr7U231 0.0095(6) -0.0082(7)
Sr8U111 0.0441(10) 0.0193(10)
Sr8U221 0.0197(10) 0.0124(12)
Sr8U331 0.0083(7) 0.0129(7)
Sr8U121 0.0263(8) 0.0082(8)
Sr8U131 0.0154(6) 0.0162(7)
Sr8U231 0.0047(6) 0.0028(7)
Sr9U111 0 0
Sr9U221 0 0
Sr9U331 0 0
Sr9U121 -0.0002(8) -0.0022(8)
Sr9U131 0 0
Sr9U231 -0.0017(7) 0.0011(7)
Sr10U111 0 0
Sr10U221 0 0
Sr10U331 0 0
Sr10U121 -0.0031(7) -0.0014(8)
Sr10U131 0 0
Sr10U231 0.0004(8) -0.0006(8)
Sr11U111 0.0020(6) -0.0030(6)
Sr11U221 0.0099(9) -0.0159(9)
Sr11U331 -0.0020(6) -0.0004(6)
Sr11U121 -0.0057(5) 0.0053(6)
Sr11U131 -0.0030(4) -0.0014(5)
Sr11U231 -0.0018(5) 0.0012(6)
Ga1U111 -0.0033(6) 0.0007(6)
Ga1U221 0.0019(9) -0.0004(9)
Ga1U331 -0.0012(6) -0.0009(6)
Ga1U121 0.0022(5) -0.0044(5)
Ga1U131 0.0003(5) 0.0004(5)
Ga1U231 -0.0014(6) -0.0024(5)
Ga2U111 0.0048(6) -0.0027(6)
Ga2U221 0.0026(9) 0.0002(9)
Ga2U331 0.0013(6) -0.0002(6)
Ga2U121 0.0016(5) 0.0005(6)
Ga2U131 0.0054(5) -0.0016(5)
Ga2U231 0.0042(6) 0.0023(6)
Ga3U111 0.0052(6) -0.0026(6)
Ga3U221 -0.0006(8) -0.0007(9)
Ga3U331 0.0022(6) -0.0019(7)
Ga3U121 0.0014(5) 0.0009(6)
Ga3U131 -0.0006(5) 0.0015(5)
Ga3U231 -0.0010(5) 0.0006(6)
Ga4U111 0.0007(6) -0.0040(6)
Ga4U221 0.0031(8) 0.0029(9)
Ga4U331 0.0008(6) 0.0029(6)
Ga4U121 0.0006(5) 0.0008(5)
Ga4U131 0.0008(5) 0.0009(5)
Ga4U231 0.0006(6) 0.0009(5)
Ga5U111 0.0019(6) 0.0035(6)
Ga5U221 0.0028(8) 0.0004(9)
Ga5U331 0.0005(6) 0.0015(6)
Ga5U121 -0.0005(5) 0.0043(5)
Ga5U131 0.0018(5) 0.0027(5)
Ga5U231 0.0002(5) -0.0005(6)
Ga6U111 -0.0013(6) 0.0040(6)
Ga6U221 -0.0026(9) 0.0018(9)
Ga6U331 0.0009(6) 0.0017(6)
Ga6U121 -0.0007(6) 0.0000(5)
Ga6U131 -0.0005(5) -0.0024(5)
Ga6U231 0.0001(6) -0.0009(5)
O1U111 0.013(5) -0.010(5)
O1U221 0.009(9) 0.003(7)
O1U331 0.002(5) -0.004(5)
O1U121 0.015(5) 0.004(5)
O1U131 0.005(4) -0.005(4)
O1U231 0.001(5) -0.008(4)
O2U111 0.021(6) 0.017(6)
O2U221 -0.002(8) 0.018(7)
O2U331 -0.003(6) -0.008(5)
O2U121 -0.004(5) -0.021(5)
O2U131 0.001(4) -0.010(4)
O2U231 -0.006(5) 0.001(5)
O3U111 -0.028(5) 0.005(5)
O3U221 -0.022(7) -0.004(7)
O3U331 0.000(4) 0.000(4)
O3U121 -0.015(5) 0.003(5)
O3U131 0.002(4) 0.008(4)
O3U231 0.006(4) 0.003(4)
O4U111 -0.012(5) -0.009(5)
O4U221 0.001(6) 0.000(6)
O4U331 -0.013(5) 0.008(5)
O4U121 0.003(4) -0.004(4)
O4U131 -0.011(4) 0.000(4)
O4U231 0.002(4) 0.002(4)
O5U111 0.013(5) 0.003(5)
O5U221 0.036(9) 0.013(10)
O5U331 0.029(7) 0.045(8)
O5U121 0.015(5) 0.006(5)
O5U131 0.024(5) 0.018(5)
O5U231 0.012(6) -0.006(6)
O6U111 -0.006(4) -0.004(4)
O6U221 0.006(6) 0.006(6)
O6U331 0.000(4) -0.004(4)
O6U121 -0.003(4) -0.007(4)
O6U131 0.001(3) -0.007(3)
O6U231 -0.005(4) -0.002(4)
O7U111 -0.004(6) 0.060(8)
O7U221 -0.012(7) 0.019(9)
O7U331 -0.007(5) 0.002(5)
O7U121 0.008(5) -0.041(6)
O7U131 0.001(4) 0.006(5)
O7U231 0.010(4) 0.002(5)
O8U111 -0.002(4) -0.003(4)
O8U221 0.014(8) 0.020(7)
O8U331 0.012(5) 0.002(5)
O8U121 0.008(4) 0.001(4)
O8U131 -0.003(4) -0.003(3)
O8U231 0.004(5) 0.013(4)
O9U111 -0.004(4) 0.005(5)
O9U221 -0.004(5) -0.004(5)
O9U331 0.009(4) 0.003(4)
O9U121 0.000(4) 0.001(4)
O9U131 0.000(3) 0.007(3)
O9U231 0.004(4) -0.007(4)
O10U111 -0.009(5) 0.007(4)
O10U221 0.001(6) 0.003(6)
O10U331 0.002(5) -0.001(4)
O10U121 -0.001(4) 0.003(4)
O10U131 -0.005(4) -0.001(3)
O10U231 0.006(4) 0.000(4)
O11U111 -0.080(10) 0.010(9)
O11U221 0.009(8) 0.004(8)
O11U331 -0.023(7) 0.023(7)
O11U121 0.014(7) -0.004(7)
O11U131 -0.042(7) 0.028(6)
O11U231 -0.006(6) -0.006(6)
O12U111 0.009(4) -0.012(5)
O12U221 -0.005(6) 0.009(8)
O12U331 -0.003(5) 0.001(9)
O12U121 0.003(4) 0.004(5)
O12U131 0.001(4) -0.002(5)
O12U231 0.004(4) -0.015(6)
O13U111 0.004(5) 0.012(5)
O13U221 -0.055(17) 0.105(19)
O13U331 0.004(6) 0.033(7)
O13U121 0.002(7) 0.004(8)
O13U131 0.002(4) 0.008(5)
O13U231 -0.013(8) 0.034(9)
O14U111 0.007(6) 0.004(5)
O14U221 -0.011(7) 0.022(7)
O14U331 -0.003(4) -0.005(4)
O14U121 0.002(4) 0.010(4)
O14U131 0.008(4) -0.004(4)
O14U231 0.004(4) 0.000(4)
O15U111 0.006(4) -0.001(4)
O15U221 -0.028(7) -0.013(10)
O15U331 -0.003(5) -0.008(5)
O15U121 0.005(4) 0.002(5)
O15U131 -0.003(4) 0.002(4)
O15U231 0.023(4) 0.009(5)
O16U111 0.016(6) 0.011(7)
O16U221 -0.003(7) 0.007(7)
O16U331 -0.006(7) 0.012(7)
O16U121 -0.004(5) 0.002(5)
O16U131 0.002(5) 0.017(5)
O16U231 0.005(5) 0.003(5)
O17U111 -0.004(5) 0.002(4)
O17U221 -0.004(10) -0.013(7)
O17U331 -0.016(6) 0.004(5)
O17U121 -0.017(4) 0.005(4)
O17U131 -0.005(4) 0.000(4)
O17U231 0.006(5) 0.002(4)
O18U111 -0.059(9) -0.010(13)
O18U221 -0.007(7) 0.012(9)
O18U331 -0.009(6) 0.017(8)
O18U121 0.014(6) 0.007(8)
O18U131 -0.009(6) 0.009(8)
O18U231 -0.001(5) 0.013(6)
O19U111 -0.001(5) -0.029(6)
O19U221 -0.012(8) -0.004(7)
O19U331 0.010(5) -0.011(5)
O19U121 -0.006(5) 0.008(5)
O19U131 -0.003(4) -0.007(5)
O19U231 0.000(5) 0.001(5)

673K

Chemical data

Structural Formula Sum: Ga6 O19 Sr10 [ Help ]

Formula weight: 1598.5 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): C 1 2/c 1 [ Help ]

Space group name (Hall): -C 2yc [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

a: 35.0481(18) Å [ Help ]

b: 7.9732(4) Å [ Help ]

c: 16.0077(8) Å [ Help ]

α: 90 ° [ Help ]

β: 103.4920(10) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 4349.8(4) Å3 [ Help ]

Z: 8 [ Help ]

Cell determination reflection Nb.: 6600 [ Help ]

θ(min) for cell determination: 1.19 ° [ Help ]

θ(max) for cell determination: 26.06 ° [ Help ]

Cell measurement temperature: 673 K [ Help ]

μ: 31.673 mm-1 [ Help ]

Absorption correction type: gaussian [ Help ]

Absorption correction remarks: (Jana2000; Petricek, Dusek & Palatinus, 2000) [ Help ]

Minimum transmission factor: 0.081 [ Help ]

Maximum transmission factor: 0.183 [ Help ]

Refinement details

Total nb. of reflections: 3902 [ Help ]

Nb. of observed reflections: 3173 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(all): 0.0766 [ Help ]

R(obs): 0.0552 [ Help ]

wR(obs): 0.0481 [ Help ]

wR(all): 0.0512 [ Help ]

S(all): 2.47 [ Help ]

Nb. of reflections: 3902 [ Help ]

Nb. of parameters: 318 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0004 [ Help ]

Δ/σ(mean): 0.0000 [ Help ]

Δρ(max): 1.67 e_Å-3 [ Help ]

Δρ(min): -1.77 e_Å-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 5086.46 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Sr Sr1 0.12631(4) 0.25041(14) 0.32884(9) 0.0304(4) Uani d . 1 . .
Sr Sr2 0.11996(4) 0.70659(14) 0.07628(9) 0.0294(4) Uani d . 1 . .
Sr Sr3 0.06438(3) 0.45456(13) 0.16777(8) 0.0232(4) Uani d . 1 . .
Sr Sr4 0.00233(4) 0.75632(14) 0.02574(9) 0.0332(4) Uani d . 1 . .
Sr Sr5 0.18639(3) 0.02067(13) 0.47778(8) 0.0248(4) Uani d . 1 . .
Sr Sr6 0.12559(4) 0.74934(15) 0.31942(10) 0.0365(4) Uani d . 1 . .
Sr Sr7 0.25051(4) 0.22831(16) 0.35238(10) 0.0409(5) Uani d . 1 . .
Sr Sr8 0.12970(5) 0.24269(16) 0.05995(10) 0.0428(5) Uani d . 1 . .
Sr Sr9 0 0.7142(2) 0.25 0.0433(7) Uani d . 1 . .
Sr Sr10 0 0.1613(2) 0.25 0.0391(7) Uani d . 1 . .
Sr Sr11 0.25313(4) 0.24806(15) 0.11969(9) 0.0347(4) Uani d . 1 . .
Ga Ga1 0.05630(3) 0.53457(14) -0.09024(8) 0.0190(4) Uani d . 1 . .
Ga Ga2 0.06386(3) 0.98721(13) -0.06902(9) 0.0208(4) Uani d . 1 . .
Ga Ga3 0.07314(4) 0.99175(13) 0.15213(9) 0.0227(4) Uani d . 1 . .
Ga Ga4 0.18017(4) 0.97099(14) 0.21478(9) 0.0200(4) Uani d . 1 . .
Ga Ga5 0.18519(4) 0.50698(14) 0.23555(9) 0.0206(4) Uani d . 1 . .
Ga Ga6 0.19435(4) 0.49150(13) 0.46457(9) 0.0199(4) Uani d . 1 . .
O O1 0.1844(3) 0.0534(13) 0.3221(6) 0.041(3) Uani d . 1 . .
O O2 0.1677(3) 0.3158(10) 0.4943(7) 0.040(4) Uani d . 1 . .
O O3 0.0213(3) 0.0709(12) 0.8569(7) 0.042(3) Uani d . 1 . .
O O4 0.0645(3) 0.7687(9) 0.1681(6) 0.035(3) Uani d . 1 . .
O O5 0.2285(3) 0.4366(14) 0.2075(8) 0.058(5) Uani d . 1 . .
O O6 0.0519(3) 0.0426(11) 0.0369(6) 0.036(3) Uani d . 1 . .
O O7 0.1891(4) 0.4553(16) 0.3481(8) 0.068(5) Uani d . 1 . .
O O8 0.1354(2) 0.4492(12) 0.1800(7) 0.038(3) Uani d . 1 . .
O O9 0.0651(2) 0.1624(8) 0.2191(6) 0.028(3) Uani d . 1 . .
O O10 0.0824(3) 0.4854(9) 0.8269(6) 0.034(3) Uani d . 1 . .
O O11 0.0631(5) 0.7587(11) -0.0624(8) 0.071(6) Uani d . 1 . .
O O12 0.1272(3) 0.9880(12) 0.1569(10) 0.065(5) Uani d . 1 . .
O O13 0.2458(3) 0.488(2) 0.5144(9) 0.076(6) Uani d . 1 . .
O O14 0.0726(3) 0.4423(12) 0.0170(6) 0.043(4) Uani d . 1 . .
O O15 0.1137(3) 0.0378(13) -0.0743(7) 0.045(4) Uani d . 1 . .
O O16 0.1868(3) 0.7390(10) 0.2300(9) 0.059(5) Uani d . 1 . .
O O17 0.0036(3) 0.5035(16) 0.8737(8) 0.059(5) Uani d . 1 . .
O O18 0.1788(4) 0.7091(11) 0.4705(8) 0.058(5) Uani d . 1 . .
O O19 0.2031(3) 0.0381(13) 0.1322(7) 0.052(4) Uani d . 1 . .

ADP components: [ Help ]

Atom site label U11 U22 U33 U12 U13 U23 Atom site symbol
Sr1 0.0288(6) 0.0271(5) 0.0322(8) 0.0020(4) 0.0008(6) 0.0005(5) Sr
Sr2 0.0307(6) 0.0329(6) 0.0273(7) -0.0033(5) 0.0122(6) -0.0028(5) Sr
Sr3 0.0193(5) 0.0242(5) 0.0252(7) -0.0003(4) 0.0036(5) 0.0048(4) Sr
Sr4 0.0355(6) 0.0347(6) 0.0297(8) 0.0093(5) 0.0083(6) 0.0043(5) Sr
Sr5 0.0236(5) 0.0238(5) 0.0266(7) 0.0037(4) 0.0050(5) 0.0007(4) Sr
Sr6 0.0455(7) 0.0310(6) 0.0338(8) -0.0097(5) 0.0110(6) -0.0031(5) Sr
Sr7 0.0374(7) 0.0405(6) 0.0497(10) 0.0010(5) 0.0201(7) 0.0058(6) Sr
Sr8 0.0573(9) 0.0407(7) 0.0350(9) 0.0112(6) 0.0204(8) -0.0049(6) Sr
Sr9 0.0719(14) 0.0345(9) 0.0230(11) 0 0.0102(11) 0 Sr
Sr10 0.0327(9) 0.0460(10) 0.0428(13) 0 0.0176(10) 0 Sr
Sr11 0.0330(7) 0.0407(6) 0.0331(8) 0.0021(5) 0.0128(6) -0.0037(5) Sr
Ga1 0.0211(6) 0.0191(5) 0.0176(8) 0.0002(4) 0.0061(6) -0.0021(4) Ga
Ga2 0.0194(6) 0.0217(5) 0.0214(8) 0.0027(4) 0.0045(6) 0.0014(5) Ga
Ga3 0.0262(6) 0.0184(5) 0.0207(8) 0.0043(5) -0.0002(6) -0.0005(5) Ga
Ga4 0.0211(6) 0.0201(5) 0.0196(8) -0.0012(4) 0.0067(6) 0.0009(4) Ga
Ga5 0.0215(6) 0.0217(6) 0.0194(7) 0.0007(4) 0.0063(6) -0.0004(4) Ga
Ga6 0.0198(6) 0.0203(5) 0.0193(8) -0.0022(4) 0.0042(6) 0.0014(4) Ga
O1 0.040(5) 0.069(6) 0.014(5) 0.008(4) 0.005(5) -0.008(4) O
O2 0.050(5) 0.030(4) 0.052(7) -0.009(4) 0.037(6) -0.002(4) O
O3 0.034(5) 0.062(6) 0.024(6) 0.014(4) -0.005(5) 0.001(4) O
O4 0.048(6) 0.024(4) 0.032(6) 0.005(3) 0.011(5) 0.004(4) O
O5 0.037(5) 0.073(7) 0.074(9) 0.013(5) 0.034(6) -0.003(6) O
O6 0.040(5) 0.046(5) 0.021(6) 0.012(4) 0.002(4) 0.006(4) O
O7 0.093(9) 0.094(8) 0.017(6) -0.034(8) 0.010(7) 0.000(6) O
O8 0.024(4) 0.054(5) 0.035(6) -0.007(4) 0.003(4) -0.003(4) O
O9 0.033(4) 0.017(3) 0.036(6) -0.005(3) 0.014(4) -0.002(3) O
O10 0.051(5) 0.030(4) 0.026(5) 0.009(4) 0.018(5) 0.002(3) O
O11 0.133(12) 0.023(4) 0.059(9) -0.001(6) 0.030(9) -0.003(5) O
O12 0.022(4) 0.047(5) 0.114(12) 0.011(4) -0.008(6) -0.016(6) O
O13 0.022(5) 0.156(13) 0.047(9) -0.007(7) 0.000(6) 0.013(8) O
O14 0.057(6) 0.048(5) 0.022(6) 0.008(4) 0.009(5) 0.004(4) O
O15 0.022(4) 0.071(6) 0.041(7) 0.001(4) 0.009(5) -0.004(5) O
O16 0.067(7) 0.016(4) 0.089(10) 0.004(4) 0.008(7) 0.008(5) O
O17 0.019(4) 0.098(9) 0.059(9) -0.001(5) 0.005(5) -0.014(6) O
O18 0.091(8) 0.028(4) 0.062(9) 0.004(5) 0.031(7) 0.006(4) O
O19 0.070(7) 0.062(6) 0.033(7) -0.017(5) 0.031(6) 0.007(5) O