View EntryDate of entry : 08/11/2010


BaNiP2O7,a triclinic Diphosphate with a modulated structure of the
displacive type.

Riou, D.; Leligny, H.; Pham, C.; Labbe, P.; Raveau, B. Acta Cryst. B 47 608 - 617 (1991)

[ B-IncStrDB ID: 222EoiaVq ]
 
Submitted by : System [B-IncStrDB]CIF File

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BaNi_REFRNCE

Chemical Properties

Structural Formula Sum: Ba1 Ni1 O7 P2   [Help]
Weight: 370 Daltons  [Help]

Crystallographic Properties

a: 5.317(2) Å  [Help]
b: 7.58(4) Å  [Help]
c: 7.116(2) Å  [Help]
α: 101.26(2) °  [Help]
β: 84.48(3) °  [Help]
γ: 89.49(3) °  [Help]
Volume: 279.9(2) Å3  [Help]
Crystal System: triclinic   [Help]
Space Group Name (H-M): P -1   [Help]

Symmetry operations of the space group [Help]   

Number of Formula Units: 2   [Help]
  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 10.911 &mm;  [Help]
Intensity Measure Temperature: 294 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71069 Å  [Help]
Radiation source: X-ray tube   [Help]
Max Order of Satellite Reflections: 2   [Help]

  •  Additional Experimental Information   

Refinement Properties

Residual factor for the observed reflns.: 0.052   [Help]
Refinement Special Details:
Average structure refined with a splitted model. The incommensurate
model includes atomic phason Overhauser factors.

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

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 294 K  [Help]
Radiation source: X-ray tube   [Help]
Radiation Wavelength: 0.71069 Å  [Help]

  •  Additional Diffraction Data Information   


  •  Reference Structure Information   


BaNi_MOD

Chemical Properties

Structural Formula Sum: Ba1 Ni1 O7 P2   [Help]
Weight: 370 Daltons  [Help]

Crystallographic Properties

Exp. Crystal Type of Struc.: mod   [Help]
a: 5.317(2) Å  [Help]
b: 7.58(4) Å  [Help]
c: 7.116(2) Å  [Help]
α: 101.26(2) °  [Help]
β: 84.48(3) °  [Help]
γ: 89.49(3) °  [Help]
Volume: 279.9(2) Å3  [Help]
Crystal System: triclinic   [Help]
Space Group Name (H-M): P -1   [Help]
Space Group Name: P-1(αβγ)0   [Help]
Number of Formula Units: 2   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 10.911 &mm;  [Help]
Intensity Measure Temperature: 294 K  [Help]
Radiation Type: Mo Kα   [Help]
Radiation Wavelength: 0.71069 Å  [Help]
Radiation source: X-ray tube   [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.
Modulation of temperature factors:Fourier series. Up to 2nd-order harmonics.
  [Help]

Structure factors calc. details: Gaussian integration   [Help]
# of observed reflections: 14282   [Help]
Refinement Special Details:
Average structure refined with a splitted model. The incommensurate
model includes atomic phason Overhauser factors.

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.

An average structure has been derived from the split model

Ba 0.2068(1) 0.07043(7) 0.22595(7)
Ni 0.1860(3) 0.6032(2) 0.3693(2)
P1 0.7054(6) 0.4079(4) 0.1903(4)
O5 0.897(2) 0.411(1) 0.342(1)
O6 0.783(2) 0.270(1) 0.011(1)
  [Help]

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 294 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)