Inorganic Solid Phases

Ca9.07Na0.39[(PO4)5.43(CO3)0.74][Cl1.33(CO3)0.34] (Na0.2Ca4.75[PO4]2.7[CO3]0.5Cl0.6) Crystal Structure

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General Information

  • Phase Label(s): Na0.2Ca4.75[PO4]2.7[CO3]0.5Cl0.6
  • Structure Class(es): apatite family
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hP118
  • Space Group: 176
  • Phase Prototype: Na0.2Ca4.75[PO4]2.7[CO3]0.5Cl0.6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker-Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): carbonate, orthophosphate, chloride
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 52 variables; 111 reflections; I > 3σ(I), R = 0.033; wR = 0.026
  • Sample Detail(s): sample prepared from Ca2P2O7, CaCl2, CaCO3, Na2CO3, electron microprobe analysis; Ca9.07Na0.39([PO4]5.43[CO3]0.74)(Cl1.33[CO3]0.34), single crystal (determination of cell parameters), single crystal, 0.08×0.08×0.13 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.2Ca4.75[PO4]2.7[CO3]0.5Cl0.6
  • Alphabetic Formula: [CO3]0.5Ca4.75Cl0.6Na0.2[PO4]2.7
  • Published Formula: Ca9.07Na0.39[(PO4)5.43(CO3)0.74][Cl1.33(CO3)0.34]
  • Refined Formula: C0.21Ca4.82Cl1.06O12.35P2.72
  • Wyckoff Sequence: 176,i6h5fe3
  • Z Formula Units: 2
  • Density: ρ = 3.10 Mg·m−3
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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_1219735

  • 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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