Inorganic Solid Phases

Ca10(PO4)6−x(SiO4)x(OH)2−x, x= 0.6 (Ca5[SiO4]0.2[PO4]2.8[OH]0.8) Crystal Structure

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General Information

  • Phase Label(s): Ca5[SiO4]0.2[PO4]2.8[OH]0.8
  • 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 (determination of cell parameters), automatic diffractometer; Bruker AXS D8 ADVANCE (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, orthophosphate, orthosilicate
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement, multiphase, R = 0.0209; RP = 0.0540
  • Sample Detail(s): sample prepared from HCa[PO4], CaO, SiO2[H2O]0.7, Fourier transform infrared spectroscopy (FTIR), MAS NMR; [PO4], [SiO4] and [OH] detected; amounts of CaO (12 wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca5[SiO4]0.30[PO4]2.70[OH]0.70
  • Alphabetic Formula: Ca5[OH]0.70[PO4]2.70[SiO4]0.30
  • Published Formula: Ca10(PO4)6−x(SiO4)x(OH)2−x, x= 0.6
  • Refined Formula: Ca5H0.89O12.62P2.69Si0.30
  • Wyckoff Sequence: 176,ih4fe
  • Z Formula Units: 2
  • Density: ρ = 3.11 Mg·m−3
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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_1606021

  • 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)

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