Inorganic Solid Phases

CaCu3Mn3FeO12, Ca2+(Cu2+3−y−zMn3+yFe3+z)(Mn4+4−xFe3+x)O12 (CaCu2.18Mn3.9Fe0.92O12) Crystal Structure

General Information

  • Phase Label(s): CaCu2.18Mn3.9Fe0.92O12
  • Structure Class(es): perovskite
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cI40
  • Space Group: 204
  • Phase Prototype: CaCu3Mn4O12
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Switzerland, Villigen, Paul Scherrer Institute, Laboratory for Neutron Scattering, SINQ, HRPT (determination of structural parameters), neutrons; λ = 0.1494 nm (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, multiphase, RP = 0.0302; wRP = 0.0422; RB = 0.0335
  • Sample Detail(s): sample prepared from CaCO3, Cu[NO3]2[H2O]3, FeC2O4[H2O]2, MnC2O4, Mössbauer spectroscopy; Ca2+(Cu2+3−y−zMn3+yFe3+z)(Mn4+4−xFe3+x)O12; amounts of K1.33Mn8O16, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: CaCu2.18Mn3.9Fe0.92O12
  • Alphabetic Formula: CaCu2.18Fe0.92Mn3.9O12
  • Published Formula: CaCu3Mn3FeO12, Ca2+(Cu2+3−y−zMn3+yFe3+z)(Mn4+4−xFe3+x)O12
  • Refined Formula: CaCu2.18Fe0.92Mn3.90O12
  • Wyckoff Sequence: 204,gcba
  • Z Formula Units: 2
  • Density: ρ = 5.50 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

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_1218039

  • 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

    Citation copied