Inorganic Solid Phases

Ca9.303[PO4]6[OH]0.606·1.97H2O (Ca5[PO4]3[OH] rt) Crystal Structure

General Information

  • Phase Label(s): Ca5[PO4]3[OH] rt
  • Structure Class(es): apatite family
  • Classification by Properties: nonmetal
  • Mineral Name(s): hydroxylapatite
  • Pearson Symbol: hP44
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3[OH]
  • Measurement Detail(s): automatic diffractometer (determination of cell and structural parameters), X-rays, Cu Kα1; λ = 0.15406 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, wRP = 0.068
  • Sample Detail(s): sample prepared from CaHPO4, inductive coupled plasma method, thermogravimetry; 38.06 wt.% Ca, 58.32 wt.% [PO4], Ca/P ratio 1.546/1, Ca9.276[PO4]6[OH]0.553[H2O]1.895, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca4.65[PO4]3[OH]0.3[H2O]
  • Alphabetic Formula: Ca4.65[H2O][OH]0.3[PO4]3
  • Published Formula: Ca9.303[PO4]6[OH]0.606·1.97H2O
  • Refined Formula: Ca4.87H1.24O13.23P2.89
  • Wyckoff Sequence: 176,ih4fe
  • Z Formula Units: 2
  • Density: ρ = 3.09 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

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
2β12 [nm2]
2β13 [nm2]
2β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1601371

  • 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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