Inorganic Solid Phases

Ca2Fe1.45Al0.55O5 (Ca2FeAlO5, p = 6.27 GPa) Crystal Structure

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General Information

  • Phase Label(s): Ca2FeAlO5
  • Structure Class(es): –
  • Classification by Properties: antiferromagnet AFM, semiconductor, superionic conductor
  • Mineral Name(s): brownmillerite
  • Pearson Symbol: oI36
  • Space Group: 46
  • Phase Prototype: Ca2(Fe0.5Al0.5)2O5
  • Measurement Detail(s): automatic diffractometer; 15 (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), p = 6.27 GPa (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined; pressure dependence studied, least-squares refinement; 228 reflections; F > 4σ(F), R = 0.045; wR = 0.051
  • Sample Detail(s): single crystal (determination of cell parameters), single crystal, 0.035×0.080×0.120 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2Fe1.45Al0.55O5
  • Alphabetic Formula: Al0.55Ca2Fe1.45O5
  • Published Formula: Ca2Fe1.45Al0.55O5
  • Refined Formula: Al0.55Ca2Fe1.45O5
  • Wyckoff Sequence: 46,c3b2a
  • Z Formula Units: 4
  • Density: ρ = 4.03 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_1221167

  • 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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