Inorganic Solid Phases

Ca(Ti,Al)(O,F)SiO4, x(Al)= 0.82 (CaTi0.5Al0.5[SiO4]O0.5F0.5) Crystal Structure

General Information

  • Phase Label(s): CaTi0.5Al0.5[SiO4]O0.5F0.5
  • 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; Siemens D501 (determination of structural parameters), X-rays, Cu Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthosilicate, fluoride, oxide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement, multiphase, wRP = 0.1130; RB = 0.0511
  • Sample Detail(s): sample prepared from anorthite, fluorite, wollastonite, TiO2 rutile, electron microprobe analysis; CaTi0.181(22)Al0.819(22)O0.181(22)F0.819(22)SiO4; amounts of fluorite, zoisite (4 wt.%), powder (determination of structural parameters)

Substance Summary

  • Standard Formula: CaTi0.18Al0.82[SiO4]O0.18F0.82
  • Alphabetic Formula: Al0.82CaF0.82O0.18[SiO4]Ti0.18
  • Published Formula: Ca(Ti,Al)(O,F)SiO4, x(Al)= 0.82
  • Refined Formula: Al0.82CaF0.82O4.18SiTi0.18
  • Wyckoff Sequence: 15,f2e3a
  • Z Formula Units: 4
  • Density: ρ = 3.45 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_1601695

  • 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