View EntryDate of entry : 08/11/2010

Structure of a modulated monoclinic phase of Na4TiP2O9.
Maximov, B.A.; Bolotina, N.B.; Simonov, V.I.; Petricek, V.; Schulz, H. Acta Cryst. B 50 261 - 268 (1994)

[ B-IncStrDB ID: 642EGFEHT ]
Submitted by : System [B-IncStrDB]CIF File

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Chemical Properties

Structural Formula Sum: Na3.912 O9 P2 Ti1   [Help]
Weight: 343.8 Daltons  [Help]

Crystallographic Properties

Exp. Crystal Type of Struc.: mod   [Help]
a: 8.631(1) Å  [Help]
b: 7.541(1) Å  [Help]
c: 7.049(1) Å  [Help]
α: 90 °  [Help]
β: 116.1(2) °  [Help]
γ: 90 °  [Help]
Volume: 412.01(12) Å3  [Help]
Crystal System: monoclinic   [Help]
Space Group Name (H-M): P 1 2/c 1   [Help]
Space Group Name: P2/c(α0γ)0s   [Help]
Number of Formula Units: 2   [Help]

  •  Additional Crystal Information   

Experimental Data

Absorption_coeff_μ: 14.978 &mm;  [Help]
Intensity Measure Temperature: 293 K  [Help]
Radiation Type: Cu Kα   [Help]
Radiation Wavelength: 1.54178 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.
Occupational modulation:Fourier series. Up to 2nd-order harmonics.

Structure factors calc. details: Bessel functions   [Help]
# of observed reflections: 3056   [Help]
Residual factor for the observed reflns.: 0.08   [Help]
factors for all reflns.: 0.091   [Help]
Refinement Special Details:
Commensurate structure refined within the superspace formalism.
Global phase fixed at t=1/2.

  •  Additional Refinement Information   

Diffraction Data

Intensity Measure Temperature: 293 K  [Help]
Radiation source: X-ray tube   [Help]
Radiation Wavelength: 1.54178 Å  [Help]

  •  Additional Diffraction Data Information   

  •  Reference Structure Information   

  •  Modulation Parameters (Tables)   

  •  Refinement Summary   

  •  Modulation Parameters (Atom Sites Summary)