Inorganic Solid Phases

Ca9Na[(PO4)5(CO3)](CO3) (Na0.5Ca4.5[PO4]2.5[CO3]) Crystal Structure

General Information

  • Phase Label(s): Na0.5Ca4.5[PO4]2.5[CO3]
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP106
  • Space Group: 176
  • Phase Prototype: Na0.5Ca4.5[PO4]2.5[CO3]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters), T = 295 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, orthophosphate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 40 variables; 416 reflections; I > 3σ(I), R = 0.023; wR = 0.014
  • Sample Detail(s): sample prepared from CaHPO4, Na2CO3, Ca[OH]2, CaCO3, chemical analysis; 36.7 wt.% P2O5, 52.4 wt.% CaO, 2.76 wt.% Na2O, 8.2 wt.% CO2; Ca/Na/P/C(B-type)/C(A-type) ratio 9.13/0.87/5.05/0.95/0.86, single crystal (determination of cell parameters), single crystal, 0.00014 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.5Ca4.5[PO4]2.5[CO3]
  • Alphabetic Formula: [CO3]Ca4.5Na0.5[PO4]2.5
  • Published Formula: Ca9Na[(PO4)5(CO3)](CO3)
  • Refined Formula: C0.50Ca4.47Na0.43O13.30P2.61
  • Wyckoff Sequence: 176,i6h5f
  • Z Formula Units: 2
  • Density: ρ = 3.08 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1818524

  • 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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