Inorganic Solid Phases

human tooth enamel, perse; hydroxyapatite (H0.6Ca4.575[PO4]2.75[CO3]0.25Cl0.05[OH]0.475[OD]0.475[H2O]0.5[D2O]0.5) Crystal Structure

General Information

  • Phase Label(s): H0.6Ca4.575[PO4]2.75[CO3]0.25Cl0.05[OH]0.475[OD]0.475[H2O]0.5[D2O]0.5
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s): hydroxylapatite-D
  • Pearson Symbol: hP44
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3[OH]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; U.S.A. Georgia, Atlanta, Georgia Institute of Technology, Neely Research Reactor (determination of structural parameters), neutrons; λ = 0.251 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide-D, hydroxide, orthophosphate, chloride, hydrate-D
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement, RP = 0.297; wRP = 0.268; RB = 0.379
  • Sample Detail(s): hydroxylapatite sample from human dental enamel, sample prepared from adult human tooth enamel, infrared spectroscopy; ~50 % D substitution for H, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: H0.6Ca4.575[PO4]2.75[CO3]0.25Cl0.05[OH]0.475[OD]0.475[H2O]0.5[D2O]0.5
  • Alphabetic Formula: [CO3]0.25Ca4.575Cl0.05[D2O]0.5H0.6[H2O]0.5[OD]0.475[OH]0.475[PO4]2.75
  • Published Formula: human tooth enamel, perse; hydroxyapatite
  • Refined Formula: Ca5Cl0.47D0.43H0.43O12.30P2.20
  • Wyckoff Sequence: 176,ih4fe2
  • 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1603387

  • 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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