View EntryDate of entry : 08/11/2010


The determination of the incommensurately modulated structure of Niobium
Tetratelluride.

van Smaalen, S.; Bronsema, K.D.; Mahy, J. Acta Cryst. B 42 43 - 50 (1986)

[ B-IncStrDB ID: 682EJ32qI ]
 
Submitted by : System [B-IncStrDB]CIF File

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NbTe_REFRNCE

Chemical Properties

Structural Formula Sum: Nb1 Te4   [Help]
Weight: 603.3 Daltons  [Help]

Crystallographic Properties

a: 9.191(3) Å  [Help]
b: 9.191(3) Å  [Help]
c: 6.837(2) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 577.6(3) Å3  [Help]
Crystal System: tetragonal   [Help]
Space Group Name (H-M): C4/mcc   [Help]

Symmetry operations of the space group [Help]   

Number of Formula Units: 4   [Help]
  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 21.726 &mm;  [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71069 Å  [Help]
Radiation source: X-ray tube   [Help]
Max Order of Satellite Reflections: 2   [Help]

  •  Additional Experimental Information   

Refinement Properties

# of observed reflections: 923   [Help]
factors for all reflns.: 0.065   [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: 293 K  [Help]
Radiation source: X-ray tube   [Help]
Radiation Wavelength: 0.71069 Å  [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   


NbTe_MOD

Chemical Properties

Structural Formula: Nb Te4   [Help]

Crystallographic Properties

Exp. Crystal Type of Struc.: mod   [Help]
a: 9.191(3) Å  [Help]
b: 9.191(3) Å  [Help]
c: 6.837(2) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 577.6(3) Å3  [Help]
Crystal System: tetragonal   [Help]
Space Group Name (H-M): C4/mcc   [Help]

Symmetry operations of the space group [Help]   

Space Group Name: X4/mcc(00γ)0000   [Help]
Number of Formula Units: 4   [Help]
  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 21.726 &mm;  [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71069 Å  [Help]
Radiation source: X-ray tube   [Help]
Max Order of Satellite Reflections: 2   [Help]

  •  Additional Experimental Information   

Refinement Properties

Modulation function desc.: Displacive modulation:Fourier series. Up to 2nd-order harmonics.   [Help]
Structure factors calc. details: Gaussian integration   [Help]
# of observed reflections: 3894   [Help]
Residual factor for the observed reflns.: 0.106   [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.

Fourier term Nb z 1: sign probably incorrect in the paper (table 8)
  [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 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)