Inorganic Solid Phases

Ca(Ti,Cr)2O4[OH]2 (CaTi1.92Cr0.08O4[OH]2) Crystal Structure

General Information

  • Phase Label(s): CaTi1.92Cr0.08O4[OH]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): kassite
  • Pearson Symbol: mP36
  • Space Group: 14
  • Phase Prototype: Ca(Ti0.96Cr0.04)2O4[OH]2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, oxide
  • Interpretation Detail(s): positions of non-H atoms in average structure determined, least-squares refinement on F2; 444 reflections; F > 4σ(F), R = 0.056
  • Sample Detail(s): kassite sample from Russia, Urals, Saranovskoe deposit, electron microprobe analysis; 0.52 wt.% MgO, 22.94 wt.% CaO, 0.08 wt.% MnO, 0.50 wt.% Al2O3, 0.25 wt.% V2O3, 2.24 wt.% Cr2O3, 0.37 wt.% Fe2O3, 64.18 wt.% TiO2, single crystal (determination of cell parameters), single crystal, 0.015×0.045×0.075 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CaTi1.92Cr0.08O4[OH]2
  • Alphabetic Formula: CaCr0.08O4[OH]2Ti1.92
  • Published Formula: Ca(Ti,Cr)2O4[OH]2
  • Refined Formula: CaCr0.08H2O6Ti1.92
  • Wyckoff Sequence: 15,f4e
  • Z Formula Units: 4
  • Density: ρ = 3.43 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_1213261

  • 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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