Inorganic Solid Phases

(Ca9.74Mg0.10Na0.10Ce0.03)[P5.62Si0.13S0.16V0.04O24](F1.79Cl0.11(OH)0.10) (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; 194 (determination of cell parameters), automatic diffractometer; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(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; 43 variables; 429 reflections, R = 0.0149; wR = 0.0361
  • Sample Detail(s): fluorapatite sample from Italy, Campania, Vesuvius area, electron microprobe analysis; P5.621Si0.130S0.160V0.038As0.010Al0.002Fe2+0.008Mn0.015Mg0.097Ca9.744Sr0.013Na0.103K0.005La0.007Ce0.034Pr0.003Nd0.008Sm0.001Gd0.001O24F1.795Cl0.107(OH)0.098, single crystal (determination of cell parameters), single crystal, 0.17×0.17×0.40 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca5[PO4]3Cl0.1F0.9
  • Alphabetic Formula: Ca5Cl0.1F0.9[PO4]3
  • Published Formula: (Ca9.74Mg0.10Na0.10Ce0.03)[P5.62Si0.13S0.16V0.04O24](F1.79Cl0.11(OH)0.10)
  • Refined Formula: Ca5Cl0.06F0.90O12P3
  • Wyckoff Sequence: 176,ih4fea
  • Z Formula Units: 2
  • Density: ρ = 3.17 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_1227344

  • 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