Inorganic Solid Phases

Ca9.56Na0.38Mg0.08(PO4)4.82(CO3)0.946(SO4)0.2F2.34 (Na0.19Ca4.78Mg0.04[PO4]2.41[CO3]0.473[SO4]0.1F1.17) Crystal Structure

General Information

  • Phase Label(s): Na0.19Ca4.78Mg0.04[PO4]2.41[CO3]0.473[SO4]0.1F1.17
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s): carbonatefluorapatite [not IMA]
  • Pearson Symbol: hP42
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3F
  • Measurement Detail(s): automatic diffractometer; U.S.A. Tennessee, Oak Ridge National Laboratory ORNL, HFIR, HB-4 beamline (determination of structural parameters), neutrons; λ = 0.10912 nm (determination of structural parameters), T = 295 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, orthophosphate, sulfate, fluoride
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, Rietveld refinement; 51 variables, wRP = 0.05; RB = 0.04
  • Sample Detail(s): francolite sample from Greece, Epirus, sample prepared from francolite, electron microprobe analysis, gravimetry, mass spectroscopy; Ca9.56Na0.38Mg0.08[PO4]4.82[CO3]0.946[SO4]0.2F2.34, powder (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.19Ca4.78Mg0.04[PO4]2.41[CO3]0.473[SO4]0.1F1.17
  • Alphabetic Formula: [CO3]0.473Ca4.78F1.17Mg0.04Na0.19[PO4]2.41[SO4]0.1
  • Published Formula: Ca9.56Na0.38Mg0.08(PO4)4.82(CO3)0.946(SO4)0.2F2.34
  • Refined Formula: Ca4.82FO12P3
  • Wyckoff Sequence: 176,ih4fa
  • Z Formula Units: 2
  • Density: ρ = 3.11 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_1715740

  • 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