Inorganic Solid Phases

Ca5(PO4)3Cl, 20% Co2+ substitution (Ca4Co[PO4]3Cl) Crystal Structure

General Information

  • Phase Label(s): Ca4Co[PO4]3Cl
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP46
  • Space Group: 176
  • Phase Prototype: Ca2(Ca0.67Co0.33)3[PO4]3Cl
  • Measurement Detail(s): automatic diffractometer; 26 (determination of cell parameters), automatic diffractometer; Picker FACS-I (determination of structural parameters), X-rays, Mo Kα1; λ = 0.070930 nm (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters), T = 295 K (determination of cell parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, chloride
  • Interpretation Detail(s): complete structure determined, not specified; 725 reflections; F > 1.5σ(F), R = 0.054; wR = 0.056
  • Sample Detail(s): sample prepared from Co3[PO4]2, CoCl2, NaCl, Ca/Co ratio 4.1/1, single crystal (determination of cell parameters), single crystal, 0.06×0.06×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca4Co[PO4]3Cl
  • Alphabetic Formula: Ca4ClCo[PO4]3
  • Published Formula: Ca5(PO4)3Cl, 20% Co2+ substitution
  • Refined Formula: Ca4Cl0.89CoO12P3
  • Wyckoff Sequence: 176,ih4fea
  • Z Formula Units: 2
  • Density: ρ = 3.31 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]

Anisotropic

Site
B11 [nm2]
B22 [nm2]
B33 [nm2]
B12 [nm2]
B13 [nm2]
B23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1100727

  • 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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