Inorganic Solid Phases

Ca3Ti2O7 Crystal Structure

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General Information

  • Phase Label(s): Ca3Ti2O7
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: oS48
  • Space Group: 36
  • Phase Prototype: Ca3Ti2O7
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Australia, Lucas Heights, Australian Nuclear Science and Technology Organisation, HIFAR reactor, HRPD (determination of structural parameters), neutrons; λ = 0.1893 nm (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement; 200 reflections, wRP = 0.0499; RB = 0.0137
  • Sample Detail(s): sample prepared from TiO2 rutile, CaCO3, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca3Ti2O7
  • Alphabetic Formula: Ca3O7Ti2
  • Published Formula: Ca3Ti2O7
  • Refined Formula: Ca3O7Ti2
  • Wyckoff Sequence: 36,b5a2
  • Z Formula Units: 4
  • Density: ρ = 3.80 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_1406328

  • 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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