Inorganic Solid Phases

Ca2Fe2−xAlxO5 (x= 0.365) (Ca2Fe1.5Al0.5O5 rt) Crystal Structure

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General Information

  • Phase Label(s): Ca2Fe1.5Al0.5O5 rt
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: oP36
  • Space Group: 62
  • Phase Prototype: Ca2Fe2O5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE IPDS (determination of structural parameters), X-rays, Cu Kα (determination of cell parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of structural parameters), T = 298 K (determination of structural parameters)
  • Phase Class(es): –
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, least-squares refinement; 51 variables, R = 0.0199; wR = 0.0438
  • Sample Detail(s): brownmillerite sample from synthetic, sample prepared from CaCO3, Fe2O3 (hematite), Al2O3, powder (determination of cell parameters), single crystal, 0.19 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca2Fe1.635Al0.365O5
  • Alphabetic Formula: Al0.365Ca2Fe1.635O5
  • Published Formula: Ca2Fe2−xAlxO5 (x= 0.365)
  • Refined Formula: Al0.37Ca2Fe1.63O5
  • Wyckoff Sequence: 62,d3c2a
  • Z Formula Units: 4
  • Density: ρ = 3.91 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
U [nm2]
Type
Computed
Beq [nm2]

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_1320984

  • 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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