Inorganic Solid Phases

Ca10(PO4)6(CO3)x(OH)2−2x, x= 0.75 (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 KAPPA (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 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; composition dependence studied, full-matrix least-squares refinement; 75 variables; 397 reflections; I > 3σ(I), R = 0.030; wR = 0.029
  • Sample Detail(s): sample prepared from Ca2P2O7, CaO, CaCO3, single crystal (determination of cell parameters), single crystal, 0.00052 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca10[PO4]6[CO3]0.75[OH]0.5
  • Alphabetic Formula: [CO3]0.75Ca10[OH]0.5[PO4]6
  • Published Formula: Ca10(PO4)6(CO3)x(OH)2−2x, x= 0.75
  • Refined Formula: C0.75Ca10H0.50O26.75P5.91
  • Wyckoff Sequence: 147,g8d2c2a
  • Z Formula Units: 1
  • 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1412638

  • 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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