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Determination of the incommensurately modulated structure of Cu3-xTe2

Authors:

Schutte, W.J.; de Boer, J.L.

Journal:

Acta Cryst. B 49 398-403 (1993)

DOI:

https://doi.org/10.1107/S010876819200586X

B-IncStrDB ID: 452Ex0lW0 Entry date: 2010-11-08 Last revision: 2021-12-30

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Cu2_91

Chemical data

Structural Formula Sum: Cu2.91 Te2 [ Help ]

Formula weight: 440.1 Da [ Help ]

Crystallographic data and experimental details

a: 3.9727(4) Å [ Help ]

b: 4.0020(5) Å [ Help ]

c: 12.2132(6) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 97.1 Å3 [ Help ]

Z: 2 [ Help ]

μ: 30.276 mm-1 [ Help ]

Cell measurement temperature: 293 K [ Help ]

Crystal system: orthorhombic [ Help ]

Superspace group name (WJJ): C:P m m n:-1 1 1 [ Help ]

Superspace group name: Xmmn(α00)000 [ 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 1/2+x1,1/2+x2,-x3,x4
4 1/2+x1,1/2-x2,-x3,x4
5 1/2-x1,1/2-x2,-x3,-x4
6 1/2-x1,1/2+x2,-x3,-x4
7 -x1,-x2,x3,-x4
8 -x1,x2,x3,-x4
9 x1,x2,1/2+x3,1/2+x4
10 x1,-x2,1/2+x3,1/2+x4
11 1/2+x1,1/2+x2,1/2-x3,1/2+x4
12 1/2+x1,1/2-x2,1/2-x3,1/2+x4
13 1/2-x1,1/2-x2,1/2-x3,1/2-x4
14 1/2-x1,1/2+x2,1/2-x3,1/2-x4
15 -x1,-x2,1/2+x3,1/2-x4
16 -x1,x2,1/2+x3,1/2-x4

Space group name (H-M): P m m n [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.397(1) 0 0

Refinement details

Refinement remarks: WARNING: The published thermal displacement parameters have been converted to U,s. The calculated standard uncertainties (s.u.) have been based uniquely on the published ones without considering the s.u. of any other quantity involved in such conversion. [ Help ]

Modulation functions description: Displacive modulation:Fourier series. Up to 2nd-order harmonics. Occupational modulation:Fourier series. Up to 2nd-order harmonics. [ Help ]

Structure factors calc. details: Gaussian integration [ Help ]

Nb. of observed reflections: 974 [ Help ]

R(obs): 0.046 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol Symmetry multiplicity Occupancy x y z Uiso/equiv ADP type
Cu1 Cu 4 1 0 0 0.00010(7) ? Uani
Cu2 Cu 4 0.455(4) 0 0.5 0.143(1) ? Uani
Te Te 4 1 0 0.5 0.35795(3) ? Uani

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 0.397 0 0
2 0.794 0 0

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

Modulation code Atom site label Displacement axis Wave vector code
Cu1x1 Cu1 x 1
Cu1x2 Cu1 x 2
Cu1z1 Cu1 z 1
Cu1z2 Cu1 z 2
Cu2x1 Cu2 x 1
Cu2x2 Cu2 x 2
Cu2z1 Cu2 z 1
Cu2z2 Cu2 z 2
Tex1 Te x 1
Tex2 Te x 2
Tez1 Te z 1
Tez2 Te z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Cu1x1 0 -0.0262(3)
Cu1x2 0 0.0063(5)
Cu1z1 -0.0026(1) 0
Cu1z2 0.0018(1) 0
Cu2x1 0 0.007(2)
Cu2x2 0 -0.009(2)
Cu2z1 0.007(2) 0
Cu2z2 0.002(1) 0
Tex1 0 -0.0021(2)
Tex2 0 -0.0004(2)
Tez1 0.00954(5) 0
Tez2 0.00345(5) 0

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Cu2o1 Cu2 1
Cu2o2 Cu2 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Cu2o1 0.529(5) 0
Cu2o2 0.070(5) 0

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Cu1 Cu .0184(4) .0179(4) .0158(3) 0 0 0
Cu2 Cu .0248(8) .0227(8) .0189(8) 0 0 0
Te Te .0146(2) .01306(16) .0123(2) 0 0 0