View EntryDate of entry : 08/11/2010

Incommensurate modulated disorder in Ba0.85Ca2.15In6O12.
Baldinozzi, G.; Goutenoire, F.; Hervieu, M.; Suard, E.; Grebille, D. Acta Cryst. B 52 780 - 789 (1996)

[ B-IncStrDB ID: 152Eik11I ]
 
Submitted by : System [B-IncStrDB]CIF File

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Ba0.85_REFRNCE

Chemical Properties

Structural Formula Sum: Ba0.85 Ca2.15 In6 O12   [Help]
Weight: 1083.8 Daltons  [Help]

Crystallographic Properties

a: 9.888(1) Å  [Help]
b: 9.888(1) Å  [Help]
c: 3.217(1) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 120 °  [Help]
Volume: 272.395(9) Å3  [Help]
Crystal System: hexagonal   [Help]
Space Group Name (H-M): P 63/m   [Help]

Symmetry operations of the space group [Help]   

Number of Formula Units: 1   [Help]
  •  Additional Crystal Information   

Experimental Data

Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Cu Kβ and neutrons of 1.2765 \%A   [Help]
Radiation source: Rotating anode and neutron source   [Help]
Max Order of Satellite Reflections: 2   [Help]

  •  Additional Experimental Information   

Refinement Properties

Residual factor for the observed reflns. [Help]   

Refinement Special Details:
Rietveld refinement using X-ray and neutron data.

The occupation probability of Ba sites is probably wrong.
It should be 1/4 of the published value.

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.

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

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: Rotating anode and neutron source   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Refinement Summary   


Ba0.85_MOD

Chemical Properties

Structural Formula Sum: Ba0.85 Ca2.15 In6 O12   [Help]
Weight: 1083.8 Daltons  [Help]

Crystallographic Properties

Exp. Crystal Type of Struc.: mod   [Help]
a: 9.888(1) Å  [Help]
b: 9.888(1) Å  [Help]
c: 3.217(1) Å  [Help]
α: 90 °  [Help]
β: 90 °  [Help]
γ: 120 °  [Help]
Volume: 272.395(9) Å3  [Help]
Crystal System: trigonal   [Help]
Space Group Name : P3(1/31/3g)   [Help]
Space Group Name (H-M): P 3   [Help]
Space Group Name: P3(1/31/3g)0   [Help]
Number of Formula Units: 1   [Help]

  •  Additional Crystal Information   

Experimental Data

Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Cu Kβ and neutrons of 1.2765 \%A   [Help]
Radiation source: Rotating anode and neutron source   [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
Ocupation modulation:Fourier series. Up to 2nd-order harmonics
  [Help]

Structure factors calc. details: neutron-S2 '2nd-order satellites,neutron experiment'   [Help]
Refinement Special Details:
Rietveld refinement using X-ray and neutron data.

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.

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

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: Rotating anode and neutron source   [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Refinement Summary   

  •  Modulation Parameters (Atom Sites Summary)