Inorganic Solid Phases

Ca5(PO4)3(F0.39Cl0.33OH0.28) (Ca5[PO4]3Cl0.4[OH]0.1F0.5) Crystal Structure

General Information

  • Phase Label(s): Ca5[PO4]3Cl0.4[OH]0.1F0.5
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s): chlorapatite/fluorapatite
  • Pearson Symbol: hP56
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3Cl0.3[OH]0.4F0.3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, chloride, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 307 reflections; I > 3σ(I), R = 0.015; wR = 0.025
  • Sample Detail(s): apatite group sample from U.S.A. Utah, Jackson Peek, Gunnison formation, electron microprobe analysis; (Ca4.96Mn0.01Fe0.02Sr0.01Na0.02Ce0.01)(P2.94Si0.02S0.02)O12(F0.39Cl0.33OH0.28), single crystal (determination of cell parameters), single crystal, 0.13×0.13×0.16 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca5[PO4]3Cl0.3[OH]0.3F0.4
  • Alphabetic Formula: Ca5Cl0.3F0.4[OH]0.3[PO4]3
  • Published Formula: Ca5(PO4)3(F0.39Cl0.33OH0.28)
  • Refined Formula: Ca5Cl0.32F0.40H0.30O12.30P3
  • Wyckoff Sequence: 176,ih5fe3a
  • Z Formula Units: 2
  • Density: ρ = 3.18 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]

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_1616472

  • 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

    Citation copied