Inorganic Solid Phases

Ca2FeAl0.95Mg0.05O5 (Ca2Mg0.1FeAl0.9O5) Crystal Structure

General Information

  • Phase Label(s): Ca2Mg0.1FeAl0.9O5
  • Structure Class(es):
  • Classification by Properties: antiferromagnet AFM, semiconductor
  • Mineral Name(s): brownmillerite
  • Pearson Symbol: oI36
  • Space Group: 46
  • Phase Prototype: Ca2(Fe0.5Al0.5)2O5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips PW1730 (determination of structural parameters), X-rays, Cu Kα (determination of cell parameters), X-rays, Cu Kα1 (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement; 33 variables; 200 reflections, RP = 0.0862; wRP = 0.104; RB = 0.0381
  • Sample Detail(s): brownmillerite sample from synthetic, sample prepared from CaC2O4, iron oxalate, Al2[C2O4]3, HNO3, urea, MgC2O4, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca2Mg0.05FeAl0.95O5
  • Alphabetic Formula: Al0.95Ca2FeMg0.05O5
  • Published Formula: Ca2FeAl0.95Mg0.05O5
  • Refined Formula: Al0.95Ca2FeMg0.05O5
  • Wyckoff Sequence: 46,c3b2a
  • Z Formula Units: 4
  • Density: ρ = 3.73 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_1622878

  • 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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