View EntryDate of entry : 08/11/2010

Modulated structure of NiTa2Se7 in its incommensurate charge-density-wave
state at 16 K.

Spijkerman, A.; Meetsma, A.; de Boer, J.L.; Gao, Y.; van Smaalen, S. Phys. Rev. B 52 3892 - 3899 (1995)

[ B-IncStrDB ID: 732EPzzH0 ]
Submitted by : System [B-IncStrDB]CIF File


Chemical Properties

Structural Formula Sum: Ni1 Se7 Ta2   [Help]
Weight: 973.3 Daltons  [Help]

Crystallographic Properties

Exp. Crystal Type of Struc.: mod   [Help]
a: 13.873(16) Å  [Help]
b: 3.49(6) Å  [Help]
c: 18.624(22) Å  [Help]
α: 90 °  [Help]
β: 109.003(5) °  [Help]
γ: 90 °  [Help]
Volume: 853(2) Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name : C 2/m (0 β 0) s -1   [Help]
Space Group Name (H-M): C 1 2/m 1   [Help]
Space Group Name: C2/m(0β0)s0   [Help]
Number of Formula Units: 4   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 57.586 &mm;  [Help]
Intensity Measure Temperature: 16 K  [Help]
Radiation Type: X-ray 1.3\%A   [Help]
Radiation source: Synchrotron at brookhaven   [Help]
Max Order of Satellite Reflections: 2   [Help]

  •  Additional Experimental Information   

Refinement Properties

Modulation function desc.: Displacive modulation:Fourier series. 1st-order harmonics.   [Help]
# of observed reflections: 515   [Help]
Residual factor for the observed reflns.: 0.092   [Help]
factors for all reflns.: 0.141   [Help]
Refinement Special Details:
Only main reflections and 1st-order satellites were used in the refinement.

WARNING: The published displacement parameters have been converted to relative
units. 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.

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 16 K  [Help]
Radiation source: Synchrotron at brookhaven   [Help]

  •  Additional Diffraction Data Information   

  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Refinement Summary   

  •  Modulation Parameters (Atom Sites Summary)