Inorganic Solid Phases

Ca10(SiO4)3(SO4)3Cl2−xFx, x= 0.8 (Ca5[SiO4]1.5[SO4]1.5Cl0.5F0.5) Crystal Structure

General Information

  • Phase Label(s): Ca5[SiO4]1.5[SO4]1.5Cl0.5F0.5
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP46
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3[OH]0.92F0.08
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Grenoble, Institut Laue-Langevin ILL, D1A (determination of structural parameters), neutrons; λ = 0.13894 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfate, orthosilicate, chloride, fluoride
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement, multiphase, RP = 0.0421; wRP = 0.0543
  • Sample Detail(s): ellestadite sample from synthetic, sample prepared from CaO, SiO2, CaSO4, CaCl2, CaF2, multi-phase sample, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca5[SiO4]1.5[SO4]1.5Cl0.6F0.4
  • Alphabetic Formula: Ca5Cl0.6F0.4[SO4]1.5[SiO4]1.5
  • Published Formula: Ca10(SiO4)3(SO4)3Cl2−xFx, x= 0.8
  • Refined Formula: Ca4.93Cl0.47F0.40O12S1.50Si1.50
  • Wyckoff Sequence: 176,ih4fea
  • Z Formula Units: 2
  • Density: ρ = 3.10 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_1632552

  • 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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