Inorganic Solid Phases

Ca5(PO4)3Clx(OH)1−x, x= 0.29 (Ca5[PO4]3Cl0.44[OH]0.56, T = 100 K) Crystal Structure

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General Information

  • Phase Label(s): Ca5[PO4]3Cl0.44[OH]0.56
  • Structure Class(es): apatite family
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hP50
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3Cl0.83F0.17
  • Measurement Detail(s): automatic diffractometer; 2894 (determination of cell parameters), automatic diffractometer; Bruker AXS APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters), T = 100 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, orthophosphate, chloride
  • Interpretation Detail(s): complete structure determined; composition dependence studied; temperature dependence studied, full-matrix least-squares refinement on F2; 48 variables; 542 reflections; I > 2σ(I), R = 0.0374; wR = 0.084
  • Sample Detail(s): sample prepared from CaCl2[H2O]2, Ca3[PO4]2, single crystal (determination of cell parameters), single crystal, 0.04×0.08×0.11 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca5[PO4]3Cl0.29[OH]0.71
  • Alphabetic Formula: Ca5Cl0.29[OH]0.71[PO4]3
  • Published Formula: Ca5(PO4)3Clx(OH)1−x, x= 0.29
  • Refined Formula: Ca5Cl0.29H0.71O12.72P3
  • Wyckoff Sequence: 176,ih4fe2a
  • Z Formula Units: 2
  • Density: ρ = 3.19 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_1128708

  • 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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