Inorganic Solid Phases

CaTiO3 (T = 1523 K) Crystal Structure

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General Information

  • Phase Label(s): CaTiO3 ht2
  • Structure Class(es): perovskite
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: tI20
  • Space Group: 140
  • Phase Prototype: SrZrO3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Japan, Tokai, Japan Atomic Energy Research Institute, JRR-3 reactor, HERMES (determination of structural parameters), neutrons; λ = 0.18196 nm (determination of cell and structural parameters), T = 1523 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, Rietveld refinement, RP = 0.0683; wRP = 0.0960; RB = 0.0809
  • Sample Detail(s): sample prepared from CaCO3, TiO2 rutile, inductive coupled plasma method; Ca/Ti ratio 1/1; trace amounts of Al (0.018 wt.%), Fe (less than 0.005 wt.%) and Si (0.035 wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: CaTiO3
  • Alphabetic Formula: CaO3Ti
  • Published Formula: CaTiO3
  • Refined Formula: CaO3Ti
  • Wyckoff Sequence: 140,hcba
  • Z Formula Units: 4
  • Density: ρ = 3.87 Mg·m−3
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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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1628959

  • 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)

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