View EntryDate of entry : 08/11/2010


Valence fluctuations in the incommensurately modulated structure of Calaverite
AuTe2.

Schutte, W.J.; de Boer, J.L. Acta Cryst. B 44 486 - 494 (1988)

[ B-IncStrDB ID: 122ERVrUs ]
 
Submitted by : System [B-IncStrDB]CIF File

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AuTe2_REFRNCE

Chemical Properties

Structural Formula Sum: Ag0.14 Au0.86 Te2   [Help]
Weight: 439.7 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

a: 7.1947(4) Å  [Help]
b: 4.4146(2) Å  [Help]
c: 5.0703(3) Å  [Help]
α: 90 °  [Help]
β: 90.038(4) °  [Help]
γ: 90 °  [Help]
Volume: 161.041(15) Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name (H-M): C 2/m   [Help]

Symmetry operations of the space group [Help]   

Number of Formula Units: 2   [Help]
  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 57.596 &mm;  [Help]
Intensity Measure Temperature: 298 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71069 Å  [Help]
Radiation source: X-ray tube   [Help]
Max Order of Satellite Reflections: 3   [Help]

  •  Additional Experimental Information   

Refinement Properties

# of observed reflections: 683   [Help]
Residual factor for the observed reflns.: 0.077   [Help]
Refinement Special Details:
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]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 298 K  [Help]
Radiation source: X-ray tube   [Help]
Radiation Wavelength: 0.71069 Å  [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   


AuTe_MOD

Chemical Properties

Structural Formula Sum: Ag0.095 Au0.905 Te2   [Help]
Weight: 443.7 Daltons  [Help]

  •  Additional Chemical Information   

Crystallographic Properties

Exp. Crystal Type of Struc.: mod   [Help]
a: 7.1947(4) Å  [Help]
b: 4.4146(2) Å  [Help]
c: 5.0703(3) Å  [Help]
α: 90 °  [Help]
β: 90.038(4) °  [Help]
γ: 90 °  [Help]
Volume: 161.041(15) Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name (H-M): C 2/m   [Help]
Space Group Name: C2/m(α0γ)0s   [Help]
Number of Formula Units: 2   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 59.369 &mm;  [Help]
Intensity Measure Temperature: 298 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71069 Å  [Help]
Radiation source: X-ray tube   [Help]
Max Order of Satellite Reflections: 3   [Help]

  •  Additional Experimental Information   

Refinement Properties

Modulation function desc.:
Displacive modulation:Fourier series. Up to 3rd-order harmonics.
Occupational modulation:Fourier series. 2nd-order harmonics.
  [Help]

Structure factors calc. details: Gaussian integration   [Help]
# of observed reflections: 1895   [Help]
Residual factor for the observed reflns.: 0.047   [Help]
Refinement Special Details:
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]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 298 K  [Help]
Radiation source: X-ray tube   [Help]
Radiation Wavelength: 0.71069 Å  [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Refinement Summary   

  •  Modulation Parameters (Atom Sites Summary)