Inorganic Solid Phases

Ca10[(SiO4)x(PO4)6−2x(SO4)x]Cl2, x= 0.66 (Ca5[SiO4][PO4][SO4]Cl) Crystal Structure

General Information

  • Phase Label(s): Ca5[SiO4][PO4][SO4]Cl
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP44
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3[OH]
  • Measurement Detail(s): automatic diffractometer; 585 (determination of cell parameters), automatic diffractometer; France, Grenoble, Institut Laue-Langevin ILL, D1A (determination of structural parameters), neutrons; λ = 0.1389 nm (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, sulfate, orthosilicate, chloride
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement, multiphase; 33 variables, RP = 0.046; wRP = 0.059; RB = 0.021
  • Sample Detail(s): ellestadite-(Cl) sample from synthetic, sample prepared from CaO, CaSO4, SiO2, CaCl2, Ca3[PO4]2, electron microprobe analysis; Ca9.97(9)Si0.68(4)P4.51(14)S0.82(6)Cl1.28(4)O24.12(8); amounts of CaSO4 (4.2 wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca5[SiO4]0.33[PO4]2.34[SO4]0.33Cl
  • Alphabetic Formula: Ca5Cl[PO4]2.34[SO4]0.33[SiO4]0.33
  • Published Formula: Ca10[(SiO4)x(PO4)6−2x(SO4)x]Cl2, x= 0.66
  • Refined Formula: Ca5ClO12P2.33S0.33Si0.33
  • Wyckoff Sequence: 176,ih4fe2
  • Z Formula Units: 2
  • Density: ρ = 3.17 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_1141970

  • 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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