Inorganic Solid Phases

(Ca1−xNax)(Fe2−xTix)O4, x= 0.2 (Na0.5Ca0.5Ti0.5Fe1.5O4) Crystal Structure

General Information

  • Phase Label(s): Na0.5Ca0.5Ti0.5Fe1.5O4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP28
  • Space Group: 62
  • Phase Prototype: CaV2O4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS D8 (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement, wRP = 0.142; RB = 0.0823
  • Sample Detail(s): sample prepared from CaFe2O4, NaFeTiO4, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.2Ca0.8Ti0.2Fe1.8O4
  • Alphabetic Formula: Ca0.8Fe1.8Na0.2O4Ti0.2
  • Published Formula: (Ca1−xNax)(Fe2−xTix)O4, x= 0.2
  • Refined Formula: Ca0.80Fe1.80Na0.20O4Ti0.20
  • Wyckoff Sequence: 62,c7
  • Z Formula Units: 4
  • Density: ρ = 4.72 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_1324525

  • 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

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