Inorganic Solid Phases

Ca5(PO4)3(F,Cl) (Ca5[PO4]3Cl0.5F0.5) Crystal Structure

Get Access CIF Download help (pdf)

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; STOE STADI P (determination of structural parameters), X-rays, Cu Kα1 (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): orthophosphate, chloride, fluoride
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement; 39 variables, RP = 0.063; wRP = 0.074
  • Sample Detail(s): sample prepared from Ca3[PO4]2, CaF2, CaCl2, inductive coupled plasma method, wet chemical method; Ca5.000(40)P3.007(28)O12F0.890(20)Cl0.110(5), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca5[PO4]3Cl0.11F0.89
  • Alphabetic Formula: Ca5Cl0.11F0.89[PO4]3
  • Published Formula: Ca5(PO4)3(F,Cl)
  • Refined Formula: Ca5Cl0.10F0.90O12P3
  • Wyckoff Sequence: 176,ih4fea
  • Z Formula Units: 2
  • Density: ρ = 3.19 Mg·m−3
View 3D Interactive Structure

Cite this page

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_1225931

  • 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

    Download this citation

    Citation copied