Inorganic Solid Phases

La1−xCaxCr0.5Ti0.5O3−d, x= 0.7 (Ca0.5La0.5Ti0.5Cr0.5O3 orth) Crystal Structure

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General Information

  • Phase Label(s): Ca0.5La0.5Ti0.5Cr0.5O3 orth
  • Structure Class(es): perovskite
  • Classification by Properties: semiconductor
  • Mineral Name(s): –
  • Pearson Symbol: oP20
  • Space Group: 62
  • Phase Prototype: GdFeO3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens D5000 (determination of structural parameters), X-rays, Cu Kα (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; composition dependence studied, Rietveld refinement, RP = 0.1242; RB = 0.0594
  • Sample Detail(s): sample prepared from La2O3, Cr2O3, TiO2 rutile, CaCO3, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca0.7La0.3Ti0.5Cr0.5O3
  • Alphabetic Formula: Ca0.7Cr0.5La0.3O3Ti0.5
  • Published Formula: La1−xCaxCr0.5Ti0.5O3−d, x= 0.7
  • Refined Formula: Ca0.70Cr0.50La0.30O3Ti0.50
  • Wyckoff Sequence: 62,dc2a
  • Z Formula Units: 4
  • Density: ρ = 4.95 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_1820927

  • 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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