Inorganic Solid Phases

CaTiO3 Crystal Structure

General Information

  • Phase Label(s): CaTiO3 rt
  • Structure Class(es): perovskite
  • Classification by Properties: Pauli paramagnet, intermediate valence, metal, semiconductor
  • Mineral Name(s): perovskite
  • Pearson Symbol: oP20
  • Space Group: 62
  • Phase Prototype: GdFeO3
  • Measurement Detail(s): automatic diffractometer; 14 (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 29 variables; 592 reflections; F > 6σ(F), R = 0.027; wR = 0.039
  • Sample Detail(s): perovskite group sample from U.S.A. California, San Benito County, Benitoite Gem mine, chemical analysis; 0.11 wt.% Na2O, 0.36 wt.% Ce2O3, 0.17 wt.% La2O3, 0.24 wt.% Nb2O5, 0.24 wt.% FeO impurities detected, single crystal (determination of cell parameters), single crystal, 0.20×0.25×0.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CaTiO3
  • Alphabetic Formula: CaO3Ti
  • Published Formula: CaTiO3
  • Refined Formula: CaO3Ti
  • Wyckoff Sequence: 62,dc2a
  • Z Formula Units: 4
  • Density: ρ = 4.04 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

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_1230217

  • 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

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