Inorganic Solid Phases

Ca(Nb0.76Ti0.24)O3.33, Ca(Nb,Ti)O3.33 (CaTi0.33Nb0.67O3.33) Crystal Structure

General Information

  • Phase Label(s): CaTi0.33Nb0.67O3.33
  • Structure Class(es):
  • Classification by Properties: nonmetal
  • Mineral Name(s):
  • Pearson Symbol: mP128
  • Space Group: 4
  • Phase Prototype: CaTi0.24Nb0.76O3.38
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Germany, Hamburg, Deutsches Elektronen-Synchrotron DESY, HASYLAB, DORIS III reactor, F1 (determination of structural parameters), X-rays, synchrotron; λ = 0.07100(2) nm (determination of cell and structural parameters), T = 295 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, least-squares refinement on F; 292 variables; 5577 reflections; I > 3σ(I), R = 0.0545; wR = 0.0605
  • Sample Detail(s): sample prepared from CaCO3, Nb2O5, TiO2 rutile, single crystal (determination of cell parameters), single crystal, 0.015×0.030×0.100 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CaTi0.24Nb0.76O3.38
  • Alphabetic Formula: CaNb0.76O3.38Ti0.24
  • Published Formula: Ca(Nb0.76Ti0.24)O3.33, Ca(Nb,Ti)O3.33
  • Refined Formula: CaNb0.76O3.33Ti0.24
  • Wyckoff Sequence: 4,a64
  • Z Formula Units: 24
  • Density: ρ = 4.46 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1520773

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

    Citation copied