Inorganic Solid Phases

Ba5(PO4)3−x(CO3)x(OH)1−xOx, x= 0.2 (Ba5[PO4]2.6[CO3]0.4O0.4[OH]0.6) Crystal Structure

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General Information

  • Phase Label(s): Ba5[PO4]2.6[CO3]0.4O0.4[OH]0.6
  • Structure Class(es): apatite family
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hP44
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3[OH]
  • Measurement Detail(s): automatic diffractometer; 14 (determination of cell parameters), automatic diffractometer; DRON-2 (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): carbonate, hydroxide, orthophosphate, oxide
  • Interpretation Detail(s): positions of non-H atoms determined; composition dependence studied, Rietveld refinement, RP = 0.0963; wRP = 0.128; RB = 0.0662
  • Sample Detail(s): sample prepared from BaCO3, [NH4]2HPO4, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba5[PO4]2.8[CO3]0.2O0.2[OH]0.8
  • Alphabetic Formula: Ba5[CO3]0.2O0.2[OH]0.8[PO4]2.8
  • Published Formula: Ba5(PO4)3−x(CO3)x(OH)1−xOx, x= 0.2
  • Refined Formula: Ba5C0.20H0.80O12.90P2.80
  • Wyckoff Sequence: 176,ih4fe
  • Z Formula Units: 2
  • Density: ρ = 4.72 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
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_1625947

  • 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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