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Crystal Chemistry of Melilite [CaLa]2[Ga]2[Ga2O7]2: a Five Dimensional Solid Electrolyte

Authors:

Wei, Fengxia; Baikie, Tom; An, Tao; Kloc, Christian; Wei, Jun; White, Tim J.

Journal:

Inorganic Chemistry 51 5941-5949 (2012)

DOI:

https://doi.org/10.1021/ic300585t

B-IncStrDB ID: 10242EDVfDA Entry date: 2015-02-19 Last revision: 2021-12-12

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Chemical data

Structural Formula Sum: Ca1.033 Ga3 La0.967 O7 [ Help ]

Crystallographic data and experimental details

a: 7.9386(2) Å [ Help ]

b: 7.9386(2) Å [ Help ]

c: 5.2641(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 331.75(2) Å3 [ Help ]

Z: 2 [ Help ]

Superspace group name: P-42_1m(a,a,0)00s(-a,a,0)000 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4,x5
2 -x1,-x2,x3,-x4,-x5
3 x2,-x1,-x3,x5,-x4
4 -x2,x1,-x3,-x5,x4
5 -x1+1/2,x2+1/2,-x3,x5+1/2,x4+1/2
6 x1+1/2,-x2+1/2,-x3,-x5+1/2,-x4+1/2
7 -x2+1/2,-x1+1/2,x3,-x4+1/2,x5+1/2
8 x2+1/2,x1+1/2,x3,x4+1/2,-x5+1/2

Modulation dimension: 2 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.216050 0.216050 0.000000
2 -0.216050 0.216050 0.000000

θ(min) for cell determination: 2.05 ° [ Help ]

θ(max) for cell determination: 37.08 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

Refinement details

Total nb. of reflections: 7622 [ Help ]

Nb. of observed reflections: 2784 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0568 [ Help ]

wR(obs): 0.0851 [ Help ]

R(all): 0.0568 [ Help ]

wR(all): 0.0851 [ Help ]

S(all): 3.70 [ Help ]

S(obs): 3.70 [ Help ]

Nb. of reflections: 2784 [ Help ]

Nb. of parameters: 333 [ Help ]

Number of constraints: 56 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0494 [ Help ]

Δ/σ(mean): 0.0095 [ Help ]

Δρ(max): 2.97 e_Å-3 [ Help ]

Δρ(min): -2.98 e_Å-3 [ Help ]

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

Extinction coefficient: 3400(400) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
La1 La 0.34146(6) 0.15854(6) 0.00476(15) Uani 0.0195(4) 4 0.4664 d ? ? ?
Ca1 Ca 0.34146(6) 0.15854(6) 0.00476(15) Uani 0.0195(4) 4 0.5336 d ? ? ?
Ga1 Ga 0 0 0.5 Uani 0.0185(7) 2 1 d ? ? ?
Ga2 Ga 0.14340(8) 0.35660(8) 0.4662(3) Uani 0.0170(5) 4 1 d ? ? ?
O3 O 0.0862(14) 0.1638(10) 0.292(2) Uani 0.075(4) 8 1 d ? ? ?
O2 O 0.5 0 -0.272(5) Uani 0.25(2) 2 1 d ? ? ?
O1 O 0.1394(7) 0.3606(7) 0.8060(17) Uani 0.029(3) 4 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
La1 La 0.0232(7) 0.0232(7) 0.0121(9) 0.0068(5) -0.0008(4) 0.0008(4)
Ca1 Ca 0.0232(7) 0.0232(7) 0.0121(9) 0.0068(5) -0.0008(4) 0.0008(4)
Ga1 Ga 0.0203(9) 0.0203(9) 0.0150(15) 0 0 0
Ga2 Ga 0.0182(7) 0.0182(7) 0.0145(11) 0.0007(6) 0.0013(5) -0.0013(5)
O3 O 0.126(9) 0.048(5) 0.051(8) -0.051(6) 0.010(8) -0.003(6)
O2 O 0.35(4) 0.35(4) 0.051(16) -0.35(4) 0 0
O1 O 0.040(5) 0.040(5) 0.007(6) 0.025(5) 0.000(3) 0.000(3)

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

Wave vector code q_1 q_2
1 1 0
2 0 1
3 1 1
4 -1 1
5 2 0
6 0 2

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
La1o1 La1 1
La1o2 La1 2
La1o3 La1 3
La1o4 La1 4
Ca1o1 Ca1 1
Ca1o2 Ca1 2
Ca1o3 Ca1 3
Ca1o4 Ca1 4

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
La1o1 0 0.030(3)
La1o2 0 0
La1o3 0.005(6) 0.001(5)
La1o4 0.005(6) 0.001(5)
Ca1o1 0 -0.030(3)
Ca1o2 0 0
Ca1o3 -0.005(6) -0.001(5)
Ca1o4 -0.005(6) -0.001(5)

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

Modulation code Atom site label Displacement axis Wave vector code
La1x1 La1 x 1
La1y1 La1 y 1
La1z1 La1 z 1
La1x2 La1 x 2
La1y2 La1 y 2
La1z2 La1 z 2
La1x3 La1 x 3
La1y3 La1 y 3
La1z3 La1 z 3
La1x4 La1 x 4
La1y4 La1 y 4
La1z4 La1 z 4
Ca1x1 Ca1 x 1
Ca1y1 Ca1 y 1
Ca1z1 Ca1 z 1
Ca1x2 Ca1 x 2
Ca1y2 Ca1 y 2
Ca1z2 Ca1 z 2
Ca1x3 Ca1 x 3
Ca1y3 Ca1 y 3
Ca1z3 Ca1 z 3
Ca1x4 Ca1 x 4
Ca1y4 Ca1 y 4
Ca1z4 Ca1 z 4
Ga1x1 Ga1 x 1
Ga1y1 Ga1 y 1
Ga1z1 Ga1 z 1
Ga1x2 Ga1 x 2
Ga1y2 Ga1 y 2
Ga1z2 Ga1 z 2
Ga1x3 Ga1 x 3
Ga1y3 Ga1 y 3
Ga1z3 Ga1 z 3
Ga1x4 Ga1 x 4
Ga1y4 Ga1 y 4
Ga1z4 Ga1 z 4
Ga2x1 Ga2 x 1
Ga2y1 Ga2 y 1
Ga2z1 Ga2 z 1
Ga2x2 Ga2 x 2
Ga2y2 Ga2 y 2
Ga2z2 Ga2 z 2
Ga2x3 Ga2 x 3
Ga2y3 Ga2 y 3
Ga2z3 Ga2 z 3
Ga2x4 Ga2 x 4
Ga2y4 Ga2 y 4
Ga2z4 Ga2 z 4
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O3x2 O3 x 2
O3y2 O3 y 2
O3z2 O3 z 2
O3x3 O3 x 3
O3y3 O3 y 3
O3z3 O3 z 3
O3x4 O3 x 4
O3y4 O3 y 4
O3z4 O3 z 4
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
O2x2 O2 x 2
O2y2 O2 y 2
O2z2 O2 z 2
O2x3 O2 x 3
O2y3 O2 y 3
O2z3 O2 z 3
O2x4 O2 x 4
O2y4 O2 y 4
O2z4 O2 z 4
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O1x2 O1 x 2
O1y2 O1 y 2
O1z2 O1 z 2
O1x3 O1 x 3
O1y3 O1 y 3
O1z3 O1 z 3
O1x4 O1 x 4
O1y4 O1 y 4
O1z4 O1 z 4

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
La1x1 0.00292(8) 0.00064(10)
La1y1 0.00292(8) -0.00064(10)
La1z1 0 0.0050(4)
La1x2 0.00154(10) 0.00137(8)
La1y2 0.00154(10) 0.00137(8)
La1z2 0 0
La1x3 0.0007(3) 0.0000(3)
La1y3 0.0004(2) 0.00072(20)
La1z3 -0.0008(9) -0.0002(7)
La1x4 -0.0004(2) -0.00072(20)
La1y4 -0.0007(3) 0.0000(3)
La1z4 -0.0008(9) -0.0002(7)
Ca1x1 0.00292(8) 0.00064(10)
Ca1y1 0.00292(8) -0.00064(10)
Ca1z1 0 0.0050(4)
Ca1x2 0.00154(10) 0.00137(8)
Ca1y2 0.00154(10) 0.00137(8)
Ca1z2 0 0
Ca1x3 0.0007(3) 0.0000(3)
Ca1y3 0.0004(2) 0.00072(20)
Ca1z3 -0.0008(9) -0.0002(7)
Ca1x4 -0.0004(2) -0.00072(20)
Ca1y4 -0.0007(3) 0.0000(3)
Ca1z4 -0.0008(9) -0.0002(7)
Ga1x1 0 -0.00133(10)
Ga1y1 0 -0.00306(10)
Ga1z1 -0.0005(4) 0
Ga1x2 0 0.00306(10)
Ga1y2 0 -0.00133(10)
Ga1z2 0.0005(4) 0
Ga1x3 0 0.0003(5)
Ga1y3 0 0.0005(3)
Ga1z3 -0.0004(13) 0
Ga1x4 0 -0.0005(3)
Ga1y4 0 0.0003(5)
Ga1z4 0.0004(13) 0
Ga2x1 0.00205(8) 0.00365(12)
Ga2y1 0.00205(8) -0.00365(12)
Ga2z1 0 0.0030(4)
Ga2x2 -0.00052(10) 0.00041(10)
Ga2y2 -0.00052(10) 0.00041(10)
Ga2z2 0 0
Ga2x3 -0.0006(3) 0.0004(3)
Ga2y3 0.0010(3) 0.0012(2)
Ga2z3 -0.0022(9) 0.0009(9)
Ga2x4 -0.0010(3) -0.0012(2)
Ga2y4 0.0006(3) -0.0004(3)
Ga2z4 -0.0022(9) 0.0009(9)
O3x1 0.0076(11) 0.0032(10)
O3y1 0.0040(9) 0.0051(8)
O3z1 0.0029(17) -0.0073(19)
O3x2 0.0031(12) 0.0093(13)
O3y2 -0.0015(9) -0.0019(11)
O3z2 0.0008(16) 0.0068(19)
O3x3 0.006(2) -0.003(2)
O3y3 0.0018(16) 0.0097(15)
O3z3 0.010(5) -0.007(4)
O3x4 0.002(2) -0.0052(19)
O3y4 0.0043(19) -0.003(2)
O3z4 -0.004(5) 0.002(5)
O2x1 0 0.028(2)
O2y1 0 -0.028(2)
O2z1 0 0
O2x2 0 -0.0029(15)
O2y2 0 -0.0029(15)
O2z2 0 0
O2x3 0 -0.013(5)
O2y3 0 0.000(5)
O2z3 0.019(6) 0
O2x4 0 0.000(5)
O2y4 0 0.013(5)
O2z4 0.019(6) 0
O1x1 0.0050(8) 0.0024(6)
O1y1 0.0050(8) -0.0024(6)
O1z1 0 0.0045(18)
O1x2 0.0020(9) 0.0082(10)
O1y2 0.0020(9) 0.0082(10)
O1z2 0 0
O1x3 -0.005(2) 0.0029(19)
O1y3 0.0033(18) 0.0026(17)
O1z3 -0.004(4) 0.008(4)
O1x4 -0.0033(18) -0.0026(17)
O1y4 0.005(2) -0.0029(19)
O1z4 -0.004(4) 0.008(4)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
La1U111 La1 U11 1
La1U221 La1 U22 1
La1U331 La1 U33 1
La1U121 La1 U12 1
La1U131 La1 U13 1
La1U231 La1 U23 1
La1U112 La1 U11 2
La1U222 La1 U22 2
La1U332 La1 U33 2
La1U122 La1 U12 2
La1U132 La1 U13 2
La1U232 La1 U23 2
La1U113 La1 U11 3
La1U223 La1 U22 3
La1U333 La1 U33 3
La1U123 La1 U12 3
La1U133 La1 U13 3
La1U233 La1 U23 3
La1U114 La1 U11 4
La1U224 La1 U22 4
La1U334 La1 U33 4
La1U124 La1 U12 4
La1U134 La1 U13 4
La1U234 La1 U23 4
La1U115 La1 U11 5
La1U225 La1 U22 5
La1U335 La1 U33 5
La1U125 La1 U12 5
La1U135 La1 U13 5
La1U235 La1 U23 5
La1U116 La1 U11 6
La1U226 La1 U22 6
La1U336 La1 U33 6
La1U126 La1 U12 6
La1U136 La1 U13 6
La1U236 La1 U23 6
Ca1U111 Ca1 U11 1
Ca1U221 Ca1 U22 1
Ca1U331 Ca1 U33 1
Ca1U121 Ca1 U12 1
Ca1U131 Ca1 U13 1
Ca1U231 Ca1 U23 1
Ca1U112 Ca1 U11 2
Ca1U222 Ca1 U22 2
Ca1U332 Ca1 U33 2
Ca1U122 Ca1 U12 2
Ca1U132 Ca1 U13 2
Ca1U232 Ca1 U23 2
Ca1U113 Ca1 U11 3
Ca1U223 Ca1 U22 3
Ca1U333 Ca1 U33 3
Ca1U123 Ca1 U12 3
Ca1U133 Ca1 U13 3
Ca1U233 Ca1 U23 3
Ca1U114 Ca1 U11 4
Ca1U224 Ca1 U22 4
Ca1U334 Ca1 U33 4
Ca1U124 Ca1 U12 4
Ca1U134 Ca1 U13 4
Ca1U234 Ca1 U23 4
Ca1U115 Ca1 U11 5
Ca1U225 Ca1 U22 5
Ca1U335 Ca1 U33 5
Ca1U125 Ca1 U12 5
Ca1U135 Ca1 U13 5
Ca1U235 Ca1 U23 5
Ca1U116 Ca1 U11 6
Ca1U226 Ca1 U22 6
Ca1U336 Ca1 U33 6
Ca1U126 Ca1 U12 6
Ca1U136 Ca1 U13 6
Ca1U236 Ca1 U23 6
Ga1U111 Ga1 U11 1
Ga1U221 Ga1 U22 1
Ga1U331 Ga1 U33 1
Ga1U121 Ga1 U12 1
Ga1U131 Ga1 U13 1
Ga1U231 Ga1 U23 1
Ga1U112 Ga1 U11 2
Ga1U222 Ga1 U22 2
Ga1U332 Ga1 U33 2
Ga1U122 Ga1 U12 2
Ga1U132 Ga1 U13 2
Ga1U232 Ga1 U23 2
Ga1U113 Ga1 U11 3
Ga1U223 Ga1 U22 3
Ga1U333 Ga1 U33 3
Ga1U123 Ga1 U12 3
Ga1U133 Ga1 U13 3
Ga1U233 Ga1 U23 3
Ga1U114 Ga1 U11 4
Ga1U224 Ga1 U22 4
Ga1U334 Ga1 U33 4
Ga1U124 Ga1 U12 4
Ga1U134 Ga1 U13 4
Ga1U234 Ga1 U23 4
Ga1U115 Ga1 U11 5
Ga1U225 Ga1 U22 5
Ga1U335 Ga1 U33 5
Ga1U125 Ga1 U12 5
Ga1U135 Ga1 U13 5
Ga1U235 Ga1 U23 5
Ga1U116 Ga1 U11 6
Ga1U226 Ga1 U22 6
Ga1U336 Ga1 U33 6
Ga1U126 Ga1 U12 6
Ga1U136 Ga1 U13 6
Ga1U236 Ga1 U23 6
Ga2U111 Ga2 U11 1
Ga2U221 Ga2 U22 1
Ga2U331 Ga2 U33 1
Ga2U121 Ga2 U12 1
Ga2U131 Ga2 U13 1
Ga2U231 Ga2 U23 1
Ga2U112 Ga2 U11 2
Ga2U222 Ga2 U22 2
Ga2U332 Ga2 U33 2
Ga2U122 Ga2 U12 2
Ga2U132 Ga2 U13 2
Ga2U232 Ga2 U23 2
Ga2U113 Ga2 U11 3
Ga2U223 Ga2 U22 3
Ga2U333 Ga2 U33 3
Ga2U123 Ga2 U12 3
Ga2U133 Ga2 U13 3
Ga2U233 Ga2 U23 3
Ga2U114 Ga2 U11 4
Ga2U224 Ga2 U22 4
Ga2U334 Ga2 U33 4
Ga2U124 Ga2 U12 4
Ga2U134 Ga2 U13 4
Ga2U234 Ga2 U23 4
Ga2U115 Ga2 U11 5
Ga2U225 Ga2 U22 5
Ga2U335 Ga2 U33 5
Ga2U125 Ga2 U12 5
Ga2U135 Ga2 U13 5
Ga2U235 Ga2 U23 5
Ga2U116 Ga2 U11 6
Ga2U226 Ga2 U22 6
Ga2U336 Ga2 U33 6
Ga2U126 Ga2 U12 6
Ga2U136 Ga2 U13 6
Ga2U236 Ga2 U23 6
O3U111 O3 U11 1
O3U221 O3 U22 1
O3U331 O3 U33 1
O3U121 O3 U12 1
O3U131 O3 U13 1
O3U231 O3 U23 1
O3U112 O3 U11 2
O3U222 O3 U22 2
O3U332 O3 U33 2
O3U122 O3 U12 2
O3U132 O3 U13 2
O3U232 O3 U23 2
O3U113 O3 U11 3
O3U223 O3 U22 3
O3U333 O3 U33 3
O3U123 O3 U12 3
O3U133 O3 U13 3
O3U233 O3 U23 3
O3U114 O3 U11 4
O3U224 O3 U22 4
O3U334 O3 U33 4
O3U124 O3 U12 4
O3U134 O3 U13 4
O3U234 O3 U23 4
O3U115 O3 U11 5
O3U225 O3 U22 5
O3U335 O3 U33 5
O3U125 O3 U12 5
O3U135 O3 U13 5
O3U235 O3 U23 5
O3U116 O3 U11 6
O3U226 O3 U22 6
O3U336 O3 U33 6
O3U126 O3 U12 6
O3U136 O3 U13 6
O3U236 O3 U23 6
O2U111 O2 U11 1
O2U221 O2 U22 1
O2U331 O2 U33 1
O2U121 O2 U12 1
O2U131 O2 U13 1
O2U231 O2 U23 1
O2U112 O2 U11 2
O2U222 O2 U22 2
O2U332 O2 U33 2
O2U122 O2 U12 2
O2U132 O2 U13 2
O2U232 O2 U23 2
O2U113 O2 U11 3
O2U223 O2 U22 3
O2U333 O2 U33 3
O2U123 O2 U12 3
O2U133 O2 U13 3
O2U233 O2 U23 3
O2U114 O2 U11 4
O2U224 O2 U22 4
O2U334 O2 U33 4
O2U124 O2 U12 4
O2U134 O2 U13 4
O2U234 O2 U23 4
O2U115 O2 U11 5
O2U225 O2 U22 5
O2U335 O2 U33 5
O2U125 O2 U12 5
O2U135 O2 U13 5
O2U235 O2 U23 5
O2U116 O2 U11 6
O2U226 O2 U22 6
O2U336 O2 U33 6
O2U126 O2 U12 6
O2U136 O2 U13 6
O2U236 O2 U23 6
O1U111 O1 U11 1
O1U221 O1 U22 1
O1U331 O1 U33 1
O1U121 O1 U12 1
O1U131 O1 U13 1
O1U231 O1 U23 1
O1U112 O1 U11 2
O1U222 O1 U22 2
O1U332 O1 U33 2
O1U122 O1 U12 2
O1U132 O1 U13 2
O1U232 O1 U23 2
O1U113 O1 U11 3
O1U223 O1 U22 3
O1U333 O1 U33 3
O1U123 O1 U12 3
O1U133 O1 U13 3
O1U233 O1 U23 3
O1U114 O1 U11 4
O1U224 O1 U22 4
O1U334 O1 U33 4
O1U124 O1 U12 4
O1U134 O1 U13 4
O1U234 O1 U23 4
O1U115 O1 U11 5
O1U225 O1 U22 5
O1U335 O1 U33 5
O1U125 O1 U12 5
O1U135 O1 U13 5
O1U235 O1 U23 5
O1U116 O1 U11 6
O1U226 O1 U22 6
O1U336 O1 U33 6
O1U126 O1 U12 6
O1U136 O1 U13 6
O1U236 O1 U23 6

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
La1U111 -0.0016(4) 0.0120(5)
La1U221 0.0016(4) 0.0120(5)
La1U331 0 0.0113(10)
La1U121 0 0.0028(4)
La1U131 0.0014(5) -0.0017(5)
La1U231 0.0014(5) 0.0017(5)
La1U112 -0.0016(3) 0.0010(3)
La1U222 0.0016(3) -0.0010(3)
La1U332 0 0
La1U122 0 0
La1U132 -0.0002(7) 0.0058(5)
La1U232 -0.0002(7) 0.0058(5)
La1U113 -0.0025(11) -0.0035(9)
La1U223 0.0062(7) 0.0014(8)
La1U333 0.002(2) 0.0029(16)
La1U123 -0.0001(9) 0.0013(5)
La1U133 0.0004(11) -0.0010(16)
La1U233 -0.0018(14) -0.0035(17)
La1U114 0.0062(7) 0.0014(8)
La1U224 -0.0025(11) -0.0035(9)
La1U334 0.002(2) 0.0029(16)
La1U124 -0.0001(9) 0.0013(5)
La1U134 0.0018(14) 0.0035(17)
La1U234 -0.0004(11) 0.0010(16)
La1U115 -0.0142(19) -0.010(3)
La1U225 -0.0142(19) 0.010(3)
La1U335 -0.016(3) 0
La1U125 0.0034(19) 0
La1U135 0.0006(19) -0.001(3)
La1U235 -0.0006(19) -0.001(3)
La1U116 0.016(2) 0.007(2)
La1U226 0.016(2) 0.007(2)
La1U336 -0.009(4) -0.004(6)
La1U126 0.009(2) 0.007(3)
La1U136 -0.0029(18) 0.005(2)
La1U236 0.0029(18) -0.005(2)
Ca1U111 -0.0016(4) 0.0120(5)
Ca1U221 0.0016(4) 0.0120(5)
Ca1U331 0 0.0113(10)
Ca1U121 0 0.0028(4)
Ca1U131 0.0014(5) -0.0017(5)
Ca1U231 0.0014(5) 0.0017(5)
Ca1U112 -0.0016(3) 0.0010(3)
Ca1U222 0.0016(3) -0.0010(3)
Ca1U332 0 0
Ca1U122 0 0
Ca1U132 -0.0002(7) 0.0058(5)
Ca1U232 -0.0002(7) 0.0058(5)
Ca1U113 -0.0025(11) -0.0035(9)
Ca1U223 0.0062(7) 0.0014(8)
Ca1U333 0.002(2) 0.0029(16)
Ca1U123 -0.0001(9) 0.0013(5)
Ca1U133 0.0004(11) -0.0010(16)
Ca1U233 -0.0018(14) -0.0035(17)
Ca1U114 0.0062(7) 0.0014(8)
Ca1U224 -0.0025(11) -0.0035(9)
Ca1U334 0.002(2) 0.0029(16)
Ca1U124 -0.0001(9) 0.0013(5)
Ca1U134 0.0018(14) 0.0035(17)
Ca1U234 -0.0004(11) 0.0010(16)
Ca1U115 -0.0142(19) -0.010(3)
Ca1U225 -0.0142(19) 0.010(3)
Ca1U335 -0.016(3) 0
Ca1U125 0.0034(19) 0
Ca1U135 0.0006(19) -0.001(3)
Ca1U235 -0.0006(19) -0.001(3)
Ca1U116 0.016(2) 0.007(2)
Ca1U226 0.016(2) 0.007(2)
Ca1U336 -0.009(4) -0.004(6)
Ca1U126 0.009(2) 0.007(3)
Ca1U136 -0.0029(18) 0.005(2)
Ca1U236 0.0029(18) -0.005(2)
Ga1U111 0.0003(4) 0
Ga1U221 0.0011(4) 0
Ga1U331 0.0024(7) 0
Ga1U121 -0.0006(3) 0
Ga1U131 0 -0.0007(6)
Ga1U231 0 0.0038(6)
Ga1U112 0.0011(4) 0
Ga1U222 0.0003(4) 0
Ga1U332 0.0024(7) 0
Ga1U122 0.0006(3) 0
Ga1U132 0 0.0038(6)
Ga1U232 0 0.0007(6)
Ga1U113 -0.0005(13) 0
Ga1U223 -0.0028(9) 0
Ga1U333 0.007(4) 0
Ga1U123 -0.0012(8) 0
Ga1U133 0 -0.003(2)
Ga1U233 0 -0.001(3)
Ga1U114 -0.0028(9) 0
Ga1U224 -0.0005(13) 0
Ga1U334 0.007(4) 0
Ga1U124 0.0012(8) 0
Ga1U134 0 -0.001(3)
Ga1U234 0 0.003(2)
Ga1U115 0.017(3) 0
Ga1U225 0.019(2) 0
Ga1U335 -0.014(4) 0
Ga1U125 0.008(2) 0
Ga1U135 0 -0.021(3)
Ga1U235 0 0.006(6)
Ga1U116 0.019(2) 0
Ga1U226 0.017(3) 0
Ga1U336 -0.014(4) 0
Ga1U126 -0.008(2) 0
Ga1U136 0 -0.006(6)
Ga1U236 0 -0.021(3)
Ga2U111 0.0005(3) -0.0032(3)
Ga2U221 -0.0005(3) -0.0032(3)
Ga2U331 0 0.0003(8)
Ga2U121 0 -0.0032(3)
Ga2U131 -0.0015(4) 0.0017(6)
Ga2U231 -0.0015(4) -0.0017(6)
Ga2U112 -0.0034(4) 0.0035(4)
Ga2U222 0.0034(4) -0.0035(4)
Ga2U332 0 0
Ga2U122 0 0
Ga2U132 -0.0009(3) 0.0002(3)
Ga2U232 -0.0009(3) 0.0002(3)
Ga2U113 0.0046(10) -0.0018(12)
Ga2U223 -0.0041(8) -0.0066(8)
Ga2U333 -0.005(2) 0.000(2)
Ga2U123 0.0024(9) 0.0026(8)
Ga2U133 0.0031(13) 0.0035(16)
Ga2U233 0.0039(15) 0.0029(14)
Ga2U114 -0.0041(8) -0.0066(8)
Ga2U224 0.0046(10) -0.0018(12)
Ga2U334 -0.005(2) 0.000(2)
Ga2U124 0.0024(9) 0.0026(8)
Ga2U134 -0.0039(15) -0.0029(14)
Ga2U234 -0.0031(13) -0.0035(16)
Ga2U115 -0.004(2) -0.002(3)
Ga2U225 -0.004(2) 0.002(3)
Ga2U335 -0.015(6) 0
Ga2U125 -0.007(2) 0
Ga2U135 -0.004(4) 0.014(2)
Ga2U235 0.004(4) 0.014(2)
Ga2U116 -0.005(4) 0.0206(19)
Ga2U226 -0.005(4) 0.0206(19)
Ga2U336 0.002(7) -0.022(5)
Ga2U126 -0.003(3) 0.001(2)
Ga2U136 0.014(2) 0.004(3)
Ga2U236 -0.014(2) -0.004(3)
O3U111 0.059(8) -0.017(7)
O3U221 0.027(5) 0.006(4)
O3U331 0.009(6) -0.006(7)
O3U121 0.017(5) -0.024(4)
O3U131 -0.013(5) 0.011(6)
O3U231 -0.009(5) -0.008(4)
O3U112 -0.009(8) -0.008(9)
O3U222 0.010(4) -0.002(5)
O3U332 -0.003(5) 0.023(8)
O3U122 -0.038(5) 0.008(6)
O3U132 0.014(5) -0.001(7)
O3U232 -0.003(4) -0.006(6)
O3U113 0.000(16) -0.028(14)
O3U223 0.017(9) 0.014(8)
O3U333 0.012(18) 0.038(14)
O3U123 -0.019(10) 0.001(8)
O3U133 0.015(13) -0.032(11)
O3U233 0.002(10) 0.017(9)
O3U114 -0.019(14) -0.024(14)
O3U224 -0.027(8) 0.004(8)
O3U334 -0.035(17) 0.019(14)
O3U124 0.005(9) 0.011(8)
O3U134 0.019(12) -0.017(11)
O3U234 -0.020(9) 0.019(8)
O3U115 0.002(16) 0.007(16)
O3U225 0.017(11) 0.010(10)
O3U335 -0.028(14) -0.013(15)
O3U125 -0.003(11) -0.031(10)
O3U135 -0.029(11) 0.017(12)
O3U235 0.008(10) -0.029(9)
O3U116 -0.021(19) 0.070(16)
O3U226 -0.019(12) -0.002(11)
O3U336 -0.039(17) 0.016(18)
O3U126 0.023(12) -0.033(11)
O3U136 0.005(13) 0.002(12)
O3U236 -0.002(11) 0.010(10)
O2U111 0.21(2) 0
O2U221 -0.21(2) 0
O2U331 0 0
O2U121 0 0
O2U131 0 0.045(8)
O2U231 0 -0.045(8)
O2U112 0.14(2) 0
O2U222 -0.14(2) 0
O2U332 0 0
O2U122 0 0
O2U132 0 -0.016(6)
O2U232 0 -0.016(6)
O2U113 0.23(4) 0
O2U223 0.21(4) 0
O2U333 0.037(17) 0
O2U123 -0.22(4) 0
O2U133 0 -0.020(19)
O2U233 0 0.019(19)
O2U114 0.21(4) 0
O2U224 0.23(4) 0
O2U334 0.037(17) 0
O2U124 -0.22(4) 0
O2U134 0 -0.019(19)
O2U234 0 0.020(19)
O2U115 0.17(3) 0
O2U225 0.17(3) 0
O2U335 0.048(17) 0
O2U125 -0.18(3) 0
O2U135 0 -0.012(5)
O2U235 0 -0.012(5)
O2U116 0.07(4) 0
O2U226 0.07(4) 0
O2U336 -0.02(3) 0
O2U126 -0.07(4) 0
O2U136 0 0.039(18)
O2U236 0 -0.039(18)
O1U111 0.001(3) -0.003(3)
O1U221 -0.001(3) -0.003(3)
O1U331 0 -0.008(5)
O1U121 0 0.001(3)
O1U131 -0.008(3) 0.001(2)
O1U231 -0.008(3) -0.001(2)
O1U112 -0.001(3) -0.011(4)
O1U222 0.001(3) 0.011(4)
O1U332 0 0
O1U122 0 0
O1U132 0.004(3) -0.003(3)
O1U232 0.004(3) -0.003(3)
O1U113 -0.009(8) 0.013(11)
O1U223 0.028(6) -0.018(7)
O1U333 -0.012(12) 0.001(8)
O1U123 0.003(5) -0.005(7)
O1U133 -0.005(10) 0.003(9)
O1U233 -0.003(8) 0.012(7)
O1U114 0.028(6) -0.018(7)
O1U224 -0.009(8) 0.013(11)
O1U334 -0.012(12) 0.001(8)
O1U124 0.003(5) -0.005(7)
O1U134 0.003(8) -0.012(7)
O1U234 0.005(10) -0.003(9)
O1U115 -0.003(15) -0.009(14)
O1U225 -0.003(15) 0.009(14)
O1U335 -0.01(2) 0
O1U125 -0.021(16) 0
O1U135 0.002(9) 0.016(11)
O1U235 -0.002(9) 0.016(11)
O1U116 -0.017(14) -0.018(14)
O1U226 -0.017(14) -0.018(14)
O1U336 0.01(2) 0.00(2)
O1U126 -0.028(13) -0.001(16)
O1U136 -0.003(10) 0.003(11)
O1U236 0.003(10) -0.003(11)