Inorganic Solid Phases

Ca8.4Na0.8(PO4)3.6(CO3)2.4(OH)2 (Na0.25Ca4.5[PO4]2.25[CO3]0.75[OH]) Crystal Structure

General Information

  • Phase Label(s): Na0.25Ca4.5[PO4]2.25[CO3]0.75[OH]
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s): hydroxylapatite
  • Pearson Symbol: hP44
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3[OH]
  • Measurement Detail(s): automatic diffractometer (determination of structural parameters), X-rays, Cu Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, hydroxide, orthophosphate
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement, R = 0.0406; RP = 0.167; wRP = 0.144; RB = 0.0528
  • Sample Detail(s): sample prepared from Ca[NO3]2[H2O]4, Na2HPO4[H2O]12, Na2CO3, powder (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.4Ca4.2[PO4]1.8[CO3]1.2[OH]
  • Alphabetic Formula: [CO3]1.2Ca4.2Na0.4[OH][PO4]1.8
  • Published Formula: Ca8.4Na0.8(PO4)3.6(CO3)2.4(OH)2
  • Refined Formula: C1.20Ca4.20HNa0.39O11.80P1.80
  • Wyckoff Sequence: 176,i3h6fe
  • Z Formula Units: 2
  • Density: ρ = 2.79 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_1905651

  • 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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