Inorganic Solid Phases

Ca5(PO4)3X, X= F, Cl and OH (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): diffractometer (determination of structural parameters), X-rays, Mo Kα (determination of 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, R = 0.029; wR = 0.074
  • Sample Detail(s): apatite group sample from U.S.A. Colorado, Eagle mine, Crystal Lode pegmatite, sample prepared from (F,Cl,OH,O)Ap, chemical analysis; composition determined as Ca9.81Na0.96Mn0.02RE0.11[PO4]5.90[SO4]0.01[CO3]0.01F1.29Cl0.26[OH]0.14O0.32, single crystal, 0.4 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca5[PO4]3Cl0.2[OH]0.17F0.63
  • Alphabetic Formula: Ca5Cl0.2F0.63[OH]0.17[PO4]3
  • Published Formula: Ca5(PO4)3X, X= F, Cl and OH
  • Refined Formula: Ca4.98Cl0.21F0.60H0.17O12.32P3
  • Wyckoff Sequence: 176,ih5fe2a
  • Z Formula Units: 2
  • Density: ρ = 3.19 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

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1711146

  • 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)

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