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Dichalcogenide Bonding in Seven Alkali-metal Actinide Chalcogenides of the KTh2Se6 Structure Type

Authors:

Bugaris, Daniel E.; Wells, Daniel M.; Yao, Jiyong; Skanthakumar, S.; Haire, Richard G.; Soderholm, L.; Ibers, James A.

Journal:

Inorganic Chemistry 49 8381-8388 (2010)

DOI:

https://dx.doi.org/10.1021/ic1008895

B-IncStrDB ID: 9j6OfV2BoMT Entry date: 2022-01-10 Last revision: 2024-01-02

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TlU2Se6

Chemical data

Common Name: thalium diuranium hexaselenide [ Help ]

Formula moiety: Tl1 U2 Se6 [ Help ]

Structural Formula Sum: Tl1 U2 Se6 [ Help ]

Formula weight: 1154.2 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: P2/m(αβ0)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,x3,-x4
3 -x1,-x2,-x3,-x4
4 x1,x2,-x3,x4

a: 4.0391(5) Å [ Help ]

b: 5.5510(7) Å [ Help ]

c: 21.654(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90.022(2) ° [ Help ]

Volume: 485.52(11) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.25000 0.25000 0.00000

Z: 2 [ Help ]

Cell determination reflection Nb.: 3770 [ Help ]

θ(min) for cell determination: 3.16 ° [ Help ]

θ(max) for cell determination: 28.50 ° [ Help ]

Cell measurement temperature: 100(2) K [ Help ]

μ: 72.202 mm-1 [ Help ]

Absorption correction type: cylinder [ Help ]

Absorption correction remarks: Jana2006 (Petricek, Dusek & Palatinus, 2000) [ Help ]

Minimum transmission factor: 0.0028 [ Help ]

Maximum transmission factor: 0.1009 [ Help ]

Refinement details

Total nb. of reflections: 5343 [ Help ]

Nb. of observed reflections: 941 [ Help ]

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

Refinement based on: Fsqd [ Help ]

R(obs): 0.0956 [ Help ]

wR(obs): 0.2184 [ Help ]

R(all): 0.2507 [ Help ]

wR(all): 0.2283 [ Help ]

S(all): 2.49 [ Help ]

S(obs): 6.25 [ Help ]

Nb. of reflections: 5343 [ Help ]

Nb. of parameters: 198 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 18 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]

Δ/σ(max): 0.0369 [ Help ]

Δ/σ(mean): 0.0034 [ Help ]

Δρ(max): 33.82 e_Å-3 [ Help ]

Δρ(min): -25.30 e_Å-3 [ Help ]

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

Extinction coefficient: 242.94 [ Help ]

Refinement remarks: WARNING: Dubious or unreliable modulation parameters. [ 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
U1a U 0.5 0 0.321162 Uani 0.0046 2 1 d . . .
U1b U 1 0.5 0.821033 Uani 0.0046 2 1 d . . .
Tl1a Tl 0 0 0 Uani 0.0116 1 1 d . . .
Tl1b Tl 0.5 0.5 0.5 Uani 0.0116 1 1 d . . .
Se1a Se 0 0 0.226507 Uani 0.0048 2 1 d . . .
Se1b Se 0.5 0.5 0.72486 Uani 0.0048 2 1 d . . .
Se2a Se 0.000607 0.241544 0.396759 Uani 0.0096 4 1 d . . .
Se2b Se 0.498842 0.744985 0.895925 Uani 0.0096 4 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
U1a U 0.000644 0.002975 0.010112 -0.000809 0 0
U1b U 0.000644 0.002975 0.010112 -0.000809 0 0
Tl1a Tl 0.000933 0.021087 0.012798 0.001139 0 0
Tl1b Tl 0.000933 0.021087 0.012798 0.001139 0 0
Se1a Se 0.003965 0.002893 0.007651 -0.001407 0 0
Se1b Se 0.003965 0.002893 0.007651 -0.001407 0 0
Se2a Se 0.002876 0.016997 0.008998 0.000147 0.000303 -0.001929
Se2b Se 0.002876 0.016997 0.008998 0.000147 0.000303 -0.001929

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 0.25000 0.25000 0.00000
2 0.50000 0.50000 0.00000

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

Modulation code Atom site label Displacement axis Wave vector code
U1ax1 U1a x 1
U1ay1 U1a y 1
U1az1 U1a z 1
U1ax2 U1a x 2
U1ay2 U1a y 2
U1az2 U1a z 2
U1bx1 U1b x 1
U1by1 U1b y 1
U1bz1 U1b z 1
U1bx2 U1b x 2
U1by2 U1b y 2
U1bz2 U1b z 2
Tl1ax1 Tl1a x 1
Tl1ay1 Tl1a y 1
Tl1az1 Tl1a z 1
Tl1ax2 Tl1a x 2
Tl1ay2 Tl1a y 2
Tl1az2 Tl1a z 2
Tl1bx1 Tl1b x 1
Tl1by1 Tl1b y 1
Tl1bz1 Tl1b z 1
Tl1bx2 Tl1b x 2
Tl1by2 Tl1b y 2
Tl1bz2 Tl1b z 2
Se1ax1 Se1a x 1
Se1ay1 Se1a y 1
Se1az1 Se1a z 1
Se1ax2 Se1a x 2
Se1ay2 Se1a y 2
Se1az2 Se1a z 2
Se1bx1 Se1b x 1
Se1by1 Se1b y 1
Se1bz1 Se1b z 1
Se1bx2 Se1b x 2
Se1by2 Se1b y 2
Se1bz2 Se1b z 2
Se2ax1 Se2a x 1
Se2ay1 Se2a y 1
Se2az1 Se2a z 1
Se2ax2 Se2a x 2
Se2ay2 Se2a y 2
Se2az2 Se2a z 2
Se2bx1 Se2b x 1
Se2by1 Se2b y 1
Se2bz1 Se2b z 1
Se2bx2 Se2b x 2
Se2by2 Se2b y 2
Se2bz2 Se2b z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
U1ax1 0 -0.006
U1ay1 0 -0.0023
U1az1 0.0014 0
U1ax2 0 0.0003
U1ay2 0 0.0001
U1az2 -1.7069 0
U1bx1 0 0.0059
U1by1 0 0.0019
U1bz1 -0.0014 0
U1bx2 0 -0.0003
U1by2 0 -0.0002
U1bz2 23.8698 0
Tl1ax1 0 0.008
Tl1ay1 0 0.011
Tl1az1 0 0
Tl1ax2 0 264075.1
Tl1ay2 0 388.9872
Tl1az2 0 0
Tl1bx1 0 0.0037
Tl1by1 0 -0.0282
Tl1bz1 0 0
Tl1bx2 0 17621.21
Tl1by2 0 -144610.9
Tl1bz2 0 0
Se1ax1 0 -0.0091
Se1ay1 0 -0.0014
Se1az1 -0.0009 0
Se1ax2 0 -22646.31
Se1ay2 0 -40568.11
Se1az2 0.0004 0
Se1bx1 0 0.006
Se1by1 0 0.0004
Se1bz1 -0.0004 0
Se1bx2 0 5657.915
Se1by2 0 22949.19
Se1bz2 -0.001 0
Se2ax1 -0.0009 0.0007
Se2ay1 0.0176 -0.004
Se2az1 -0.0011 -0.0003
Se2ax2 -0.0136 0.0225
Se2ay2 -0.0136 0.0122
Se2az2 -0.0007 0.0009
Se2bx1 -0.002 -0.0015
Se2by1 -0.0142 0.0023
Se2bz1 0.0009 0.0006
Se2bx2 0.0063 -0.0067
Se2by2 -0.0004 0.0014
Se2bz2 0.0011 -0.0014

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
U1aU111 U1a U11 1
U1aU221 U1a U22 1
U1aU331 U1a U33 1
U1aU121 U1a U12 1
U1aU131 U1a U13 1
U1aU231 U1a U23 1
U1aU112 U1a U11 2
U1aU222 U1a U22 2
U1aU332 U1a U33 2
U1aU122 U1a U12 2
U1aU132 U1a U13 2
U1aU232 U1a U23 2
U1bU111 U1b U11 1
U1bU221 U1b U22 1
U1bU331 U1b U33 1
U1bU121 U1b U12 1
U1bU131 U1b U13 1
U1bU231 U1b U23 1
U1bU112 U1b U11 2
U1bU222 U1b U22 2
U1bU332 U1b U33 2
U1bU122 U1b U12 2
U1bU132 U1b U13 2
U1bU232 U1b U23 2
Tl1aU111 Tl1a U11 1
Tl1aU221 Tl1a U22 1
Tl1aU331 Tl1a U33 1
Tl1aU121 Tl1a U12 1
Tl1aU131 Tl1a U13 1
Tl1aU231 Tl1a U23 1
Tl1aU112 Tl1a U11 2
Tl1aU222 Tl1a U22 2
Tl1aU332 Tl1a U33 2
Tl1aU122 Tl1a U12 2
Tl1aU132 Tl1a U13 2
Tl1aU232 Tl1a U23 2
Tl1bU111 Tl1b U11 1
Tl1bU221 Tl1b U22 1
Tl1bU331 Tl1b U33 1
Tl1bU121 Tl1b U12 1
Tl1bU131 Tl1b U13 1
Tl1bU231 Tl1b U23 1
Tl1bU112 Tl1b U11 2
Tl1bU222 Tl1b U22 2
Tl1bU332 Tl1b U33 2
Tl1bU122 Tl1b U12 2
Tl1bU132 Tl1b U13 2
Tl1bU232 Tl1b U23 2
Se1aU111 Se1a U11 1
Se1aU221 Se1a U22 1
Se1aU331 Se1a U33 1
Se1aU121 Se1a U12 1
Se1aU131 Se1a U13 1
Se1aU231 Se1a U23 1
Se1aU112 Se1a U11 2
Se1aU222 Se1a U22 2
Se1aU332 Se1a U33 2
Se1aU122 Se1a U12 2
Se1aU132 Se1a U13 2
Se1aU232 Se1a U23 2
Se1bU111 Se1b U11 1
Se1bU221 Se1b U22 1
Se1bU331 Se1b U33 1
Se1bU121 Se1b U12 1
Se1bU131 Se1b U13 1
Se1bU231 Se1b U23 1
Se1bU112 Se1b U11 2
Se1bU222 Se1b U22 2
Se1bU332 Se1b U33 2
Se1bU122 Se1b U12 2
Se1bU132 Se1b U13 2
Se1bU232 Se1b U23 2
Se2aU111 Se2a U11 1
Se2aU221 Se2a U22 1
Se2aU331 Se2a U33 1
Se2aU121 Se2a U12 1
Se2aU131 Se2a U13 1
Se2aU231 Se2a U23 1
Se2aU112 Se2a U11 2
Se2aU222 Se2a U22 2
Se2aU332 Se2a U33 2
Se2aU122 Se2a U12 2
Se2aU132 Se2a U13 2
Se2aU232 Se2a U23 2
Se2bU111 Se2b U11 1
Se2bU221 Se2b U22 1
Se2bU331 Se2b U33 1
Se2bU121 Se2b U12 1
Se2bU131 Se2b U13 1
Se2bU231 Se2b U23 1
Se2bU112 Se2b U11 2
Se2bU222 Se2b U22 2
Se2bU332 Se2b U33 2
Se2bU122 Se2b U12 2
Se2bU132 Se2b U13 2
Se2bU232 Se2b U23 2

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
U1aU111 -0.00081 0
U1aU221 -0.003778 0
U1aU331 -0.002546 0
U1aU121 0.000195 0
U1aU131 0 -0.000443
U1aU231 0 0.001454
U1aU112 -274.8164 0
U1aU222 9850.392 0
U1aU332 5035.201 0
U1aU122 1978.77 0
U1aU132 0 0.000306
U1aU232 0 0.003095
U1bU111 0.000984 0
U1bU221 0.00338 0
U1bU331 -0.000465 0
U1bU121 0.000569 0
U1bU131 0 -0.000268
U1bU231 0 -0.000822
U1bU112 -1219.516 0
U1bU222 -7027.36 0
U1bU332 -2531.701 0
U1bU122 -1046.23 0
U1bU132 0 -0.000198
U1bU232 0 -0.001576
Tl1aU111 0.021509 0
Tl1aU221 0.007101 0
Tl1aU331 -0.002249 0
Tl1aU121 0.003756 0
Tl1aU131 0 0
Tl1aU231 0 0
Tl1aU112 -0.007859 0
Tl1aU222 0.009538 0
Tl1aU332 -0.001253 0
Tl1aU122 0.001859 0
Tl1aU132 0 0
Tl1aU232 0 0
Tl1bU111 -0.001761 0
Tl1bU221 -0.026707 0
Tl1bU331 0.002613 0
Tl1bU121 -0.002518 0
Tl1bU131 0 0
Tl1bU231 0 0
Tl1bU112 0.001719 0
Tl1bU222 -0.013049 0
Tl1bU332 -0.000939 0
Tl1bU122 0.003555 0
Tl1bU132 0 0
Tl1bU232 0 0
Se1aU111 -0.001537 0
Se1aU221 0.003197 0
Se1aU331 0.005432 0
Se1aU121 0.001239 0
Se1aU131 0 -0.006867
Se1aU231 0 0.002087
Se1aU112 0.001 0
Se1aU222 -0.00386 0
Se1aU332 -0.004758 0
Se1aU122 -0.002368 0
Se1aU132 0 -7746.463
Se1aU232 0 64767.58
Se1bU111 0.000546 0
Se1bU221 -0.001119 0
Se1bU331 -0.000542 0
Se1bU121 -0.002035 0
Se1bU131 0 -0.001055
Se1bU231 0 -0.000087
Se1bU112 -0.00095 0
Se1bU222 -0.000377 0
Se1bU332 -0.00064 0
Se1bU122 -0.000794 0
Se1bU132 0 47538.03
Se1bU232 0 24659.26
Se2aU111 0.000211 0.000963
Se2aU221 0.002134 -0.003346
Se2aU331 -0.002279 0.00109
Se2aU121 -0.002007 -0.002133
Se2aU131 -0.004061 0.001375
Se2aU231 0.007144 -0.000249
Se2aU112 0.00288 -0.00376
Se2aU222 -0.013557 0.011189
Se2aU332 0.002817 -0.002041
Se2aU122 -0.001488 0.001674
Se2aU132 -0.001116 0.007536
Se2aU232 -0.010624 0.007834
Se2bU111 0.001008 -0.001444
Se2bU221 -0.000896 0.003371
Se2bU331 0.001181 -0.001149
Se2bU121 -0.000797 0.00139
Se2bU131 -0.001186 0.000814
Se2bU231 -0.001188 -0.001385
Se2bU112 0.000063 -0.001404
Se2bU222 -0.027122 0.024202
Se2bU332 0.006721 -0.006204
Se2bU122 -0.01372 0.010185
Se2bU132 -0.003968 0.003262
Se2bU232 -0.003948 0.006854

CsNp2Se6

Chemical data

Common Name: cesium dineptunium hexaselenide [ Help ]

Formula moiety: Cs Np2 Se6 [ Help ]

Structural Formula Sum: Cs1 Np2 Se6 [ Help ]

Formula weight: 1080.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: P1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4

a: 4.0146(9) Å [ Help ]

b: 5.5247(13) Å [ Help ]

c: 12.520(3) Å [ Help ]

α: 102.785(3) ° [ Help ]

β: 99.228(3) ° [ Help ]

γ: 89.977(3) ° [ Help ]

Volume: 267.11(11) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.40000 0.20000 0.20000

Z: 1 [ Help ]

Cell determination reflection Nb.: 2766 [ Help ]

θ(min) for cell determination: 3.39 ° [ Help ]

θ(max) for cell determination: 33.38 ° [ Help ]

Cell measurement temperature: 100(2) K [ Help ]

μ: 43.07 mm-1 [ Help ]

Absorption correction type: cylinder [ Help ]

Absorption correction remarks: Jana2006 (Petricek, Dusek & Palatinus, 2000) [ Help ]

Minimum transmission factor: 0.1067 [ Help ]

Maximum transmission factor: 0.4453 [ Help ]

Refinement details

Total nb. of reflections: 10805 [ Help ]

Nb. of observed reflections: 3847 [ Help ]

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

Refinement based on: Fsqd [ Help ]

R(obs): 0.0491 [ Help ]

wR(obs): 0.1302 [ Help ]

R(all): 0.1342 [ Help ]

wR(all): 0.1894 [ Help ]

S(all): 0.83 [ Help ]

S(obs): 0.96 [ Help ]

Nb. of reflections: 10805 [ Help ]

Nb. of parameters: 274 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 5 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0120999999I2) [ Help ]

Δ/σ(max): 0.0496 [ Help ]

Δ/σ(mean): 0.0053 [ Help ]

Δρ(max): 3.59 e_Å-3 [ Help ]

Δρ(min): -3.17 e_Å-3 [ Help ]

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

Extinction coefficient: 560(120) [ 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
Cs1 Cs 0.6949(16) 0.1078(11) -0.0482(6) Uani 0.0494(16) 1 0.687(5) d . . .
Cs2 Cs 0.698(12) 0.564(3) -0.047(2) Uani 0.20(2) 1 0.313(5) d . . .
Np1 Np 0.534448 0.409427 0.578024 Uani 0.0097(3) 1 1 d . . .
Np2 Np 0.90727(14) 0.78222(10) 0.32382(5) Uani 0.0098(3) 1 1 d . . .
Se1a Se 0.4972(8) 0.8679(6) 0.4945(3) Uani 0.0103(8) 1 1 d . . .
Se1b Se 0.9541(8) 0.3245(6) 0.4075(3) Uani 0.0105(8) 1 1 d . . .
Se2a Se 0.1031(8) 0.2410(6) 0.7132(3) Uani 0.0136(9) 1 1 d . . .
Se2b Se 0.3388(8) 0.4790(7) 0.1889(4) Uani 0.0146(9) 1 1 d . . .
Se2c Se 0.1001(8) 0.7218(7) 0.7126(4) Uani 0.0145(9) 1 1 d . . .
Se2d Se 0.3398(8) 0.9595(6) 0.1896(4) Uani 0.0157(10) 1 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Cs1 Cs 0.053(3) 0.067(3) 0.0257(13) 0.0132(17) 0.0046(16) 0.0050(18)
Cs2 Cs 0.46(6) 0.046(11) 0.089(16) -0.10(2) 0.00(3) 0.024(12)
Np1 Np 0.0078(4) 0.0068(4) 0.0145(6) -0.0003(3) 0.0007(4) 0.0031(4)
Np2 Np 0.0043(4) 0.0062(4) 0.0196(6) 0.0010(3) 0.0032(4) 0.0034(4)
Se1a Se 0.0024(10) 0.0056(10) 0.0245(17) 0.0016(8) 0.0040(11) 0.0056(11)
Se1b Se 0.0124(12) 0.0085(10) 0.0096(14) 0.0006(9) 0.0003(11) 0.0013(10)
Se2a Se 0.0104(13) 0.0187(15) 0.0132(15) -0.0027(10) 0.0028(11) 0.0060(12)
Se2b Se 0.0089(13) 0.0149(14) 0.0186(17) -0.0020(10) 0.0012(12) 0.0011(12)
Se2c Se 0.0071(13) 0.0179(15) 0.0181(17) 0.0031(10) 0.0030(12) 0.0027(13)
Se2d Se 0.0054(12) 0.0171(15) 0.0237(18) 0.0041(10) 0.0004(12) 0.0040(13)

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 0.40000 0.20000 0.20000

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Cs1o1 Cs1 1
Cs2O1 Cs2 1

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Cs1o1 -0.345(10) 0.177(19)
Cs2O1 0.185(14) -0.08(2)

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

Modulation code Atom site label Displacement axis Wave vector code
Cs1x1 Cs1 x 1
Cs1y1 Cs1 y 1
Cs1z1 Cs1 z 1
Cs2x1 Cs2 x 1
Cs2y1 Cs2 y 1
Cs2z1 Cs2 z 1
Np1x1 Np1 x 1
Np1y1 Np1 y 1
Np1z1 Np1 z 1
Np2x1 Np2 x 1
Np2y1 Np2 y 1
Np2z1 Np2 z 1
Se1ax1 Se1a x 1
Se1ay1 Se1a y 1
Se1az1 Se1a z 1
Se1bx1 Se1b x 1
Se1by1 Se1b y 1
Se1bz1 Se1b z 1
Se2ax1 Se2a x 1
Se2ay1 Se2a y 1
Se2az1 Se2a z 1
Se2bx1 Se2b x 1
Se2by1 Se2b y 1
Se2bz1 Se2b z 1
Se2cx1 Se2c x 1
Se2cy1 Se2c y 1
Se2cz1 Se2c z 1
Se2dx1 Se2d x 1
Se2dy1 Se2d y 1
Se2dz1 Se2d z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Cs1x1 -0.047(3) -0.0691(17)
Cs1y1 0.010(2) -0.0438(9)
Cs1z1 0.0000(9) 0.0002(4)
Cs2x1 0.022(12) -0.004(10)
Cs2y1 0.017(4) -0.017(3)
Cs2z1 0.000(3) 0.001(2)
Np1x1 0.0083(5) 0.001
Np1y1 0.0033(4) 0.0020(4)
Np1z1 -0.0005(2) 0.0031(2)
Np2x1 -0.0049(4) 0.0075(3)
Np2y1 -0.0020(4) 0.0035(4)
Np2z1 0.0021(2) 0.0026(2)
Se1ax1 -0.0085(11) 0.0010(12)
Se1ay1 0.0010(10) -0.0004(10)
Se1az1 0.0000(6) -0.0006(6)
Se1bx1 0.0088(12) -0.0042(12)
Se1by1 -0.0012(10) 0.0000(10)
Se1bz1 -0.0001(5) -0.0005(5)
Se2ax1 -0.0045(13) -0.0059(12)
Se2ay1 0.0145(12) -0.0153(12)
Se2az1 -0.0003(6) -0.0013(6)
Se2bx1 0.0044(13) -0.0033(13)
Se2by1 0.0150(11) 0.0131(12)
Se2bz1 -0.0014(6) 0.0005(6)
Se2cx1 -0.0055(14) -0.0026(12)
Se2cy1 -0.0062(14) 0.0225(10)
Se2cz1 0.0012(6) -0.0001(6)
Se2dx1 0.0001(12) -0.0068(13)
Se2dy1 -0.0236(11) -0.0047(14)
Se2dz1 -0.0002(6) -0.0014(6)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
Cs1U111 Cs1 U11 1
Cs1U221 Cs1 U22 1
Cs1U331 Cs1 U33 1
Cs1U121 Cs1 U12 1
Cs1U131 Cs1 U13 1
Cs1U231 Cs1 U23 1
Cs2U111 Cs2 U11 1
Cs2U221 Cs2 U22 1
Cs2U331 Cs2 U33 1
Cs2U121 Cs2 U12 1
Cs2U131 Cs2 U13 1
Cs2U231 Cs2 U23 1
Np1U111 Np1 U11 1
Np1U221 Np1 U22 1
Np1U331 Np1 U33 1
Np1U121 Np1 U12 1
Np1U131 Np1 U13 1
Np1U231 Np1 U23 1
Np2U111 Np2 U11 1
Np2U221 Np2 U22 1
Np2U331 Np2 U33 1
Np2U121 Np2 U12 1
Np2U131 Np2 U13 1
Np2U231 Np2 U23 1
Se1aU111 Se1a U11 1
Se1aU221 Se1a U22 1
Se1aU331 Se1a U33 1
Se1aU121 Se1a U12 1
Se1aU131 Se1a U13 1
Se1aU231 Se1a U23 1
Se1bU111 Se1b U11 1
Se1bU221 Se1b U22 1
Se1bU331 Se1b U33 1
Se1bU121 Se1b U12 1
Se1bU131 Se1b U13 1
Se1bU231 Se1b U23 1
Se2aU111 Se2a U11 1
Se2aU221 Se2a U22 1
Se2aU331 Se2a U33 1
Se2aU121 Se2a U12 1
Se2aU131 Se2a U13 1
Se2aU231 Se2a U23 1
Se2bU111 Se2b U11 1
Se2bU221 Se2b U22 1
Se2bU331 Se2b U33 1
Se2bU121 Se2b U12 1
Se2bU131 Se2b U13 1
Se2bU231 Se2b U23 1
Se2cU111 Se2c U11 1
Se2cU221 Se2c U22 1
Se2cU331 Se2c U33 1
Se2cU121 Se2c U12 1
Se2cU131 Se2c U13 1
Se2cU231 Se2c U23 1
Se2dU111 Se2d U11 1
Se2dU221 Se2d U22 1
Se2dU331 Se2d U33 1
Se2dU121 Se2d U12 1
Se2dU131 Se2d U13 1
Se2dU231 Se2d U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Cs1U111 0.004(3) -0.046(4)
Cs1U221 0.037(4) 0.052(3)
Cs1U331 0.005(2) -0.002(3)
Cs1U121 0.016(2) 0.012(2)
Cs1U131 0.000(2) -0.002(3)
Cs1U231 0.000(3) 0.000(2)
Cs2U111 -0.42(5) 0.33(5)
Cs2U221 -0.030(12) 0.029(10)
Cs2U331 -0.060(15) 0.069(17)
Cs2U121 0.10(2) -0.082(18)
Cs2U131 0.01(2) 0.00(2)
Cs2U231 -0.020(12) 0.012(11)
Np1U111 -0.0024(7) -0.0004(6)
Np1U221 -0.0006(9) -0.0012(9)
Np1U331 0.0005(12) 0.0018(13)
Np1U121 -0.0003(6) -0.0001(6)
Np1U131 0.0001(7) -0.0003(7)
Np1U231 0.0005(8) -0.0009(9)
Np2U111 0.0011(6) -0.0021(7)
Np2U221 0.0003(9) -0.0006(9)
Np2U331 0.0000(13) 0.0012(13)
Np2U121 0.0003(6) -0.0003(6)
Np2U131 -0.0012(7) 0.0002(8)
Np2U231 -0.0008(9) -0.0004(9)
Se1aU111 0.0047(14) -0.0014(14)
Se1aU221 -0.002(2) -0.001(2)
Se1aU331 -0.001(3) 0.002(3)
Se1aU121 -0.0006(13) 0.0003(13)
Se1aU131 -0.0002(16) 0.0006(16)
Se1aU231 -0.001(2) 0.000(2)
Se1bU111 -0.0050(17) 0.0025(17)
Se1bU221 0.002(2) -0.002(2)
Se1bU331 0.000(3) 0.000(3)
Se1bU121 0.0009(15) 0.0009(15)
Se1bU131 0.0012(16) 0.0008(16)
Se1bU231 0.001(2) 0.000(2)
Se2aU111 0.0006(17) 0.0016(18)
Se2aU221 -0.011(2) 0.013(2)
Se2aU331 0.002(3) -0.003(3)
Se2aU121 0.0003(15) -0.0006(16)
Se2aU131 -0.0009(18) -0.0012(17)
Se2aU231 0.002(2) 0.000(2)
Se2bU111 -0.0005(17) 0.0004(18)
Se2bU221 -0.013(2) -0.011(2)
Se2bU331 0.003(3) 0.004(3)
Se2bU121 0.0007(16) -0.0004(15)
Se2bU131 0.0014(19) 0.0009(18)
Se2bU231 0.002(2) 0.000(2)
Se2cU111 0.0021(17) 0.0010(18)
Se2cU221 0.004(3) -0.011(2)
Se2cU331 -0.002(3) 0.003(3)
Se2cU121 0.0019(17) -0.0019(16)
Se2cU131 0.0001(19) 0.0020(18)
Se2cU231 0.000(2) 0.002(2)
Se2dU111 0.0008(16) 0.0020(17)
Se2dU221 0.010(2) 0.004(3)
Se2dU331 -0.003(3) -0.005(3)
Se2dU121 0.0043(15) 0.0018(17)
Se2dU131 -0.0012(19) -0.0024(18)
Se2dU231 -0.001(2) -0.001(2)