View EntryDate of entry : 08/11/2010


A superspace-group description of the commensurately modulated structure of
TaTe4

Budkowski, A.; Prodan, A.; Marinkovic, V.; Kucharczyk, D.; Uszynski, I.; Boswell, F.W. Acta Cryst. B 45 529 - 534 (1989)

[ B-IncStrDB ID: 902E2DnqZ ]
 
Submitted by : System [B-IncStrDB]CIF File

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TaTe_MOD

Chemical Properties

Structural Formula Sum: Ta1 Te4   [Help]
Weight: 691.3 Daltons  [Help]

Crystallographic Properties

Exp. Crystal Type of Struc.: mod   [Help]
a: 13.0308(10) Å  [Help]
b: 13.0308(10) Å  [Help]
c: 6.8118(2) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 1156.66(13) Å3  [Help]
Crystal System: tetragonal   [Help]
Space Group Name (H-M): P 4/n c c   [Help]

Symmetry operations of the space group [Help]   

Space Group Name: P4/ncc(00γ)0000   [Help]
Number of Formula Units: 8   [Help]
  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 38.622 &mm;  [Help]
Experimental Special Details:
Experimental data taken from:
Bronsema, van Smaalen, de Boer, Wiegers, Jellinek & Mahy
Acta Cryst. (1987) B43, 305-313
  [Help]

Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71069 Å  [Help]
Radiation source: X-ray tube   [Help]
Max Order of Satellite Reflections: 1   [Help]

  •  Additional Experimental Information   

Refinement Properties

Modulation function desc.: Displacive modulation:Fourier series. 1st-order harmonics.   [Help]
Structure factors calc. details: Bessel functions   [Help]
# of observed reflections: 3998   [Help]
Residual factor for the observed reflns.: 0.059   [Help]
Experimental Special Details:
Experimental data taken from:
Bronsema, van Smaalen, de Boer, Wiegers, Jellinek & Mahy
Acta Cryst. (1987) B43, 305-313
  [Help]

Refinement Special Details:
Commensurate struture described within the superspace formalism.
Global phase fixed at t=0.
Reflections with |F|<3σ(F) and θ>47.7o were excluded.
  [Help]

  •  Additional Refinement Information   

Diffraction Data

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)