Inorganic Solid Phases

[Ca3.9Fe0.1][Ca5.870.13][(PO4)5.80(CO3)0.20][(CO3)0.08(OH)1.92] (Ca4.9Fe0.05[PO4]2.9[CO3]0.15[OH]0.95) Crystal Structure

General Information

  • Phase Label(s): Ca4.9Fe0.05[PO4]2.9[CO3]0.15[OH]0.95
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP94
  • Space Group: 176
  • Phase Prototype: Ca2.95(Ca0.975Fe0.025)2[PO4]2.9[CO3]0.15[OH]0.95
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Grenoble, Institut Laue-Langevin ILL, D1A (determination of structural parameters), neutrons; λ = 0.138 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, orthophosphate
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, multiphase, wRP = 0.0272; RB = 0.0147
  • Sample Detail(s): sample prepared from Fe3+, Ca[OH]2, H3PO4, amounts of CaF2 and Ca3[PO4]2 (18 and 15 wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca4.9Fe0.05[PO4]2.9[CO3]0.15[OH]0.95
  • Alphabetic Formula: [CO3]0.15Ca4.9Fe0.05[OH]0.95[PO4]2.9
  • Published Formula: [Ca3.9Fe0.1][Ca5.870.13][(PO4)5.80(CO3)0.20][(CO3)0.08(OH)1.92]
  • Refined Formula: C0.14Ca4.88Fe0.05H0.96O12.98P2.90
  • Wyckoff Sequence: 176,i4h6feb
  • 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

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_1126282

  • 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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