Inorganic Solid Phases

Ca10(PO4)6(OH)2−xFx, x= 0.4 (Ca5[PO4]3[OH]0.5F0.5) Crystal Structure

General Information

  • Phase Label(s): Ca5[PO4]3[OH]0.5F0.5
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s): fluorapatite/hydroxylapatite
  • Pearson Symbol: hP44
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3[OH]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku Geigerflex (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined; composition dependence studied, Rietveld refinement, multiphase, wRP = 0.202862; RB = 0.066950
  • Sample Detail(s): sample prepared from Ca[NO3]2, [NH4]2HPO4, CaF2, chemical analysis; 0.69 wt.% F; amounts of α-Ca3[PO4]2 (12.527 wt.%) and β-Ca3[PO4]2 (22 wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca5[PO4]3[OH]0.8F0.2
  • Alphabetic Formula: Ca5F0.2[OH]0.8[PO4]3
  • Published Formula: Ca10(PO4)6(OH)2−xFx, x= 0.4
  • Refined Formula: Ca5F0.20H0.80O12.80P3
  • Wyckoff Sequence: 176,ih4fe
  • Z Formula Units: 2
  • Density: ρ = 3.16 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1628005

  • 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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