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Lattice Modulation in the D1a-Type Structure of Au4Cr

Authors:

Watanabe, Y.; Iwasaki, H.

Journal:

Acta Crystallographica B 40 373-376 (1984)

DOI:

https://doi.org/10.1107/S0108768184002330

B-IncStrDB ID: 3182Ew72Hg Entry date: 2010-11-08 Last revision: 2021-12-30

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mod1023435393

Chemical data

Structural Formula Sum: Au6.336 Cr0.416 [ Help ]

Crystallographic data and experimental details

a: 6.398(4) Å [ Help ]

b: 6.398(4) Å [ Help ]

c: 4.046(3) Å [ Help ]

γ: 90 ° [ Help ]

β: 90 ° [ Help ]

α: 90 ° [ Help ]

Volume: 165.6(3) Å3 [ Help ]

Z: 10 [ Help ]

Modulation dimension: 2 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 1.0 1.0 0.0
2 -1.0 1.0 0.0

Crystal system: tetragonal [ Help ]

Space group name (H-M): I 4/m [ Help ]

Space group nb.: 87 [ Help ]

Refinement details

Refinement remarks: I M P O R T A N T N O T E The original description of the structure has been translated to the tetragonal unit cell trough the transformation matrix: / 3/2 1/2 0 \ (a,b,c)t= (a,b,c)c | -1/2 3/2 0 | \ 0 0 1 / / x \ / 3/5 -1/5 0 \ / x \ | y | = | 1/5 3/5 0 | | y | \ z / t \ 0 0 1 / \ z / c The displacements are in fractional coordinates [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Occupancy Symmetry multiplicity x y z Uiso/equiv ADP type
Au 0.792 8 0.2 0.4 0.0 0.010(4) Uiso
Cr 0.208 2 0.0 0.0 0.0 0.01(2) Uiso

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 1.0 1.0 0.0
2 -1.0 1.0 0.0

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

Modulation code Atom site label Displacement axis Wave vector code
Aux1 Au x 1
Auy1 Au y 1
Aux2 Au x 2
Auy2 Au y 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Sine coefficient Cosine coefficient
Aux1 -0.0015 0
Auy1 -0.0004 0
Aux2 0.0004 0
Auy2 -0.0015 0

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Cro1 Cr 1
Cro2 Cr 2

Occupation Fourier coefficients: [ Help ]

Modulation code Sine coefficient Cosine coefficient
Cro1 0 0.396
Cro2 0 0.396