Inorganic Solid Phases

apatite I (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; Philips X'Pert MPD (determination of structural parameters), X-rays, Cu Kα1 (determination of cell and structural parameters), T = 293 K (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, Rietveld refinement; 34 variables, RP = 0.0665; wRP = 0.0928; RB = 0.163
  • Sample Detail(s): apatite group sample from Slovakia, Slanske Vrchy Mountains, Vysna Sebestova, Maglovec hill, electron microprobe analysis; (Ca4.904Fe0.022Mn0.007Sr0.003La0.009Ce0.017Nd0.006)(P2.993Si0.009O4)F0.581Cl0.246[OH]0.173, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca5[PO4]3Cl0.25[OH]0.17F0.58
  • Alphabetic Formula: Ca5Cl0.25F0.58[OH]0.17[PO4]3
  • Published Formula: apatite I
  • Refined Formula: Ca4.94Ce0.01Cl0.25F0.58Fe0.02H0.17Na0.03O12.17P2.99Si0.01
  • Wyckoff Sequence: 176,ih4fe2a
  • 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1222193

  • 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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