Inorganic Solid Phases

CaCu3Ti4O12 (T = 100 K) Crystal Structure

General Information

  • Phase Label(s): CaCu3Ti4O12
  • Structure Class(es): perovskite
  • Classification by Properties: antiferromagnet AFM, ferroelectric FE, intermediate valence, metal, nonmetal, s
  • Mineral Name(s):
  • Pearson Symbol: cI40
  • Space Group: 204
  • Phase Prototype: CaCu3Mn4O12
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; U.S.A. Illinois, Argonne National Laboratory, Intense Pulsed Neutron Source, SEPD (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters), T = 100 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, Rietveld refinement
  • Sample Detail(s): sample prepared from CaCO3, CuO, TiO2 rutile, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: CaCu3Ti4O12
  • Alphabetic Formula: CaCu3O12Ti4
  • Published Formula: CaCu3Ti4O12
  • Refined Formula: CaCu3O12Ti4
  • Wyckoff Sequence: 204,gcba
  • Z Formula Units: 2
  • Density: ρ = 5.07 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
U [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1813622

  • 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