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Determination of the incommensurately modulated structure of Ni3±xTe2

Authors:

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

Journal:

Acta Cryst. B 49 392-398 (1993)

DOI:

https://doi.org/10.1107/S0108768192005858

B-IncStrDB ID: 712EbiudC Entry date: 2010-11-08 Last revision: 2021-12-30

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Ni2_76

Chemical data

Structural Formula Sum: Ni2.76 Te2 [ Help ]

Formula weight: 417.2 Da [ Help ]

Crystallographic data and experimental details

a: 3.761(1) Å [ Help ]

b: 3.796(1) Å [ Help ]

c: 6.084(4) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 86.86(7) Å3 [ Help ]

Z: 1 [ Help ]

μ: 31.008 mm-1 [ Help ]

Cell measurement temperature: 293 K [ Help ]

Crystal system: orthorhombic [ Help ]

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

Superspace group name: Pmmn(α00)00s [ 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,-x3,1/2+x4
4 1/2+x1,1/2-x2,-x3,1/2+x4
5 1/2-x1,1/2-x2,-x3,1/2-x4
6 1/2-x1,1/2+x2,-x3,1/2-x4
7 -x1,-x2,x3,-x4
8 -x1,x2,x3,-x4

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

Symmetry operations of the space group: [ Help ]

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

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.378(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: 1311 [ Help ]

R(obs): 0.048 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol Symmetry multiplicity Occupancy x y z Uiso/equiv ADP type
Ni1 Ni 2 1 0 0 -0.0005(1) ? Uani
Ni2 Ni 2 0.379(3) 0 0.5 0.295(3) ? Uani
Te Te 2 1 0 0.5 0.71505(6) ? 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 0.378 0 0
2 0.756 0 0

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

Modulation code Atom site label Displacement axis Wave vector code
Ni1x1 Ni1 x 1
Ni1x2 Ni1 x 2
Ni1z1 Ni1 z 1
Ni1z2 Ni1 z 2
Ni2x1 Ni2 x 1
Ni2x2 Ni2 x 2
Ni2z1 Ni2 z 1
Ni2z2 Ni2 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
Ni1x1 0 0.0004(3)
Ni1x2 0 -0.0019(6)
Ni1z1 -0.0091(2) 0
Ni1z2 -0.0024(3) 0
Ni2x1 0 0.002(3)
Ni2x2 0 -0.010(3)
Ni2z1 0.000(5) 0
Ni2z2 0.001(3) 0
Tex1 0 -0.0035(2)
Tex2 0 -0.0037(2)
Tez1 -0.00268(9) 0
Tez2 0.0012(1) 0

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Ni2o1 Ni2 1
Ni2o2 Ni2 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ni2o1 0.491(4) 0
Ni2o2 0.134(4) 0

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Ni1 Ni .01182(7) .0120(3) .01181(19) 0 0 0
Ni2 Ni .0113(6) .0111(5) .0099(6) 0 0 0
Te Te .00996(14) .01073(15) .00934(13) 0 0 0