View EntryDate of entry : 08/11/2010


The incommensurately modulated structure of the blue bronzes K0.3MoO3
and Rb0.3MoO3.

Schutte, W.J.; de Boer, J.L. Acta Cryst. B 49 579 - 591 (1993)

[ B-IncStrDB ID: 472EPJIsw ]
 
Submitted by : System [B-IncStrDB]CIF File

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KMo_MOD

Chemical Properties

Structural Formula Sum: K0.3 Mo1 O3   [Help]
Weight: 155.7 Daltons  [Help]

Crystallographic Properties

Exp. Crystal Type of Struc.: mod   [Help]
a: 18.162(2) Å  [Help]
b: 7.554(1) Å  [Help]
c: 19.632(2) Å  [Help]
α: 90 °  [Help]
β: 117.393(6) °  [Help]
γ: 90 °  [Help]
Volume: 2391.4(5) Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name (H-M): C 1 2/m 1   [Help]

Symmetry operations of the space group [Help]   

Space Group Name: X2/m(0β0)s0   [Help]
Number of Formula Units: 40   [Help]
  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 5.708 &mm;  [Help]
Experimental Special Details:
Main reflections were measured from a small single crystal. Satellites
were collected from a different larger single crystal.
  [Help]

Intensity Measure Temperature: 100 K  [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: Gaussian integration   [Help]
# of observed reflections: 7985   [Help]
Residual factor for the observed reflns.: 0.032   [Help]
Experimental Special Details:
Main reflections were measured from a small single crystal. Satellites
were collected from a different larger single crystal.
  [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 100 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)