Inorganic Solid Phases

(Ca0.35Sr0.65)TiO3 (Sr0.5Ca0.5TiO3 lt1, T = 300 K, p = 4.1 GPa) Crystal Structure

General Information

  • Phase Label(s): Sr0.5Ca0.5TiO3 lt1
  • Structure Class(es):
  • Classification by Properties: antiferroelectric AFE, nonmetal
  • Mineral Name(s):
  • Pearson Symbol: oP20
  • Space Group: 31
  • Phase Prototype: (Sr0.5Ca0.5)TiO3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku AFC5 (determination of structural parameters), X-rays, Ag Kα; λ = 0.056083 nm (determination of cell and structural parameters), T = 300 K (determination of cell and structural parameters), p = 4.1 GPa (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined; pressure dependence studied, full-matrix least-squares refinement; 64 reflections; F > 3σ(F), R = 0.0683; wR = 0.0749
  • Sample Detail(s): perovskite group sample from synthetic, sample prepared from CaTiO3, SrTiO3, electron microprobe analysis; no impurities detected; no impurity elements detected, single crystal (determination of cell parameters), single crystal, 0.050×0.060×0.080 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Sr0.65Ca0.35TiO3
  • Alphabetic Formula: Ca0.35O3Sr0.65Ti
  • Published Formula: (Ca0.35Sr0.65)TiO3
  • Refined Formula: Ca0.35O3Sr0.65Ti
  • Wyckoff Sequence: 62,dc2a
  • Z Formula Units: 4
  • Density: ρ = 4.93 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1811858

  • 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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