Inorganic Solid Phases

Ca10(PO4)6(F1Cl1) (Ca5[PO4]3Cl0.5F0.5) Crystal Structure

General Information

  • Phase Label(s): Ca5[PO4]3Cl0.5F0.5
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s): chlorapatite/fluorapatite
  • Pearson Symbol: hP46
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3[OH]0.92F0.08
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 296(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, chloride, fluoride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 53 variables; 701 reflections; I > σ(I), R = 0.0152; wR = 0.0428
  • Sample Detail(s): apatite group sample from synthetic, sample prepared from β-tri-calcium phosphate, CaCl2, CaF2, electron microprobe analysis; (Ca9.84Mg0.14Na0.02)(Si0.02P6.00)F0.94Cl1.00(OH)0.06, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca5[PO4]3Cl0.5F0.5
  • Alphabetic Formula: Ca5Cl0.5F0.5[PO4]3
  • Published Formula: Ca10(PO4)6(F1Cl1)
  • Refined Formula: Ca5Cl0.33F0.77O12P3
  • Wyckoff Sequence: 176,i2h4fe2ba
  • 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
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1234901

  • 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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