Inorganic Solid Phases

Ca(Ti,Al,Fe)(O,OH,F)SiO4 (CaTi0.63Fe0.01Al0.36[SiO4]O0.63[OH]0.21F0.16) Crystal Structure

General Information

  • Phase Label(s): CaTi0.63Fe0.01Al0.36[SiO4]O0.63[OH]0.21F0.16
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS32
  • Space Group: 15
  • Phase Prototype: CaTi[SiO4]O
  • Measurement Detail(s): automatic diffractometer; 40 (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthosilicate, fluoride, oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 576 reflections; I > 5σ(I), R = 0.015
  • Sample Detail(s): titanite sample from Spain, Sierra de los Filabres, electron microprobe analysis; 29.16 wt.% CaO, 26.43 wt.% TiO2, 30.88 wt.% SiO2, 9.62 Al2O3, 0.50 wt.% FeO, 1.48 wt.% F, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: CaTi0.63Fe0.01Al0.36[SiO4]O0.63[OH]0.21F0.16
  • Alphabetic Formula: Al0.36CaF0.16Fe0.01O0.63[OH]0.21[SiO4]Ti0.63
  • Published Formula: Ca(Ti,Al,Fe)(O,OH,F)SiO4
  • Refined Formula: Al0.36CaF0.16Fe0.01O4.84SiTi0.63
  • Wyckoff Sequence: 15,f2e3a
  • Z Formula Units: 4
  • Density: ρ = 3.48 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_1618005

  • 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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