Inorganic Solid Phases

Ca10(PO4)6−y[(CO3)x+(3/2)y(OH)2−2x], x= 0.59, y= 0.41 (Ca5[PO4]2.98[CO3]0.02[OH]) Crystal Structure

General Information

  • Phase Label(s): Ca5[PO4]2.98[CO3]0.02[OH]
  • Structure Class(es): apatite family
  • Classification by Properties: nonmetal
  • 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; Nonius (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, orthophosphate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 57 variables; 308 reflections; I > 3σ(I), R = 0.025; wR = 0.021
  • Sample Detail(s): sample from synthetic, sample prepared from Ca2P2O7, CaO, CaCO3, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca5[PO4]2.795[CO3]0.602[OH]0.41
  • Alphabetic Formula: [CO3]0.602Ca5[OH]0.41[PO4]2.795
  • Published Formula: Ca10(PO4)6−y[(CO3)x+(3/2)y(OH)2−2x], x= 0.59, y= 0.41
  • Refined Formula: C0.26Ca5H0.36O13.86P2.83
  • Wyckoff Sequence: 176,i5h4fba
  • Z Formula Units: 2
  • Density: ρ = 3.15 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
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_1121459

  • 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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