View EntryDate of entry : 08/11/2010

Modulated structure of Zirconium Titanate.
Yamamoto, A.; Yamada, T.; Ikawa, H.; Fukunaga, O.; Tanaka, K.; Marumo, F. Acta Cryst. C 47 1588 - 1591 (1991)

[ B-IncStrDB ID: 922EXbUZU ]
 
Submitted by : System [B-IncStrDB]CIF File

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ZrTi_MOD

Chemical Properties

Structural Formula Sum: Hf0.008 O4 Ti1 Zr0.992   [Help]
Weight: 203.8 Daltons  [Help]

Crystallographic Properties

Exp. Crystal Type of Struc.: mod   [Help]
a: 4.821(2) Å  [Help]
b: 5.341(7) Å  [Help]
c: 5.022(3) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 90 °  [Help]
Volume: 129.31(19) Å3  [Help]
Crystal System: orthorhombic   [Help]
Space Group Name (H-M): P b c 21   [Help]

Symmetry operations of the space group [Help]   

Space Group Name: Pbc21(α00)000   [Help]
Number of Formula Units: 2   [Help]
  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 7.187 &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: 1   [Help]

  •  Additional Experimental Information   

Refinement Properties

Modulation function desc.:
Displacive modulation:Fourier series. 1st-order harmonics.
Occupational modulation:Fourier series. 1st-order harmonics.
  [Help]

Structure factors calc. details: Gaussian integration   [Help]
# of observed reflections: 1647   [Help]
Residual factor for the observed reflns.: 0.093   [Help]
factors for all reflns.: 0.094   [Help]
Refinement Special Details:
Occupational parameters restricted by penalty functions.
The amount of Hf was detected by energy-dispersive X-ray analysis
Hf/Zr=0.008/0.992.

WARNING: The published thermal displacement parameters, Biso, have been
converted to Uiso.
  [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)