Inorganic Solid Phases

Ba10−x(PO4)6−x(CO3)xF2−x, x= 0.23 (Ba4.79[PO4]2.79[CO3]0.21F0.79) Crystal Structure

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General Information

  • Phase Label(s): Ba4.79[PO4]2.79[CO3]0.21F0.79
  • Structure Class(es): apatite family
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hP102
  • Space Group: 176
  • Phase Prototype: Ca4.06[PO4]2.06[CO3]0.94F0.06
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; PANalytical X'Pert MPD (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): carbonate, orthophosphate, fluoride
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement, wRP = 0.0504
  • Sample Detail(s): sample prepared from Ba[NO3]2, NH4F, [NH4]2HPO4, NaHCO3, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba4.885[PO4]2.885[CO3]0.115F0.885
  • Alphabetic Formula: Ba4.885[CO3]0.115F0.885[PO4]2.885
  • Published Formula: Ba10−x(PO4)6−x(CO3)xF2−x, x= 0.23
  • Refined Formula: Ba4.64C0.84F0.60O12.72P3
  • Wyckoff Sequence: 176,i6h4fa
  • Z Formula Units: 2
  • Density: ρ = 4.64 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_1235562

  • 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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