Inorganic Solid Phases

(Pb1.76Ca8.24)(VO4)6(F0.75O0.125)2 (Ca1.5Pb3.5[VO4]3O0.235F0.53) Crystal Structure

General Information

  • Phase Label(s): Ca1.5Pb3.5[VO4]3O0.235F0.53
  • Structure Class(es): apatite family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP42
  • Space Group: 176
  • Phase Prototype: Ca5[PO4]3F
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens D5005 (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): vanadate, fluoride, oxide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement, wRP = 0.201; RB = 0.051
  • Sample Detail(s): sample prepared from CaO, V2O5, CaF2, PbO, amounts of [PbxCa10−x][VO4]6[F1−2yOy]2, x= 3.06 (79 wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ca4.12Pb0.88[VO4]3O0.125F0.75
  • Alphabetic Formula: Ca4.12F0.75O0.125Pb0.88[VO4]3
  • Published Formula: (Pb1.76Ca8.24)(VO4)6(F0.75O0.125)2
  • Refined Formula: Ca4.14F0.75O12.12Pb0.86V3
  • Wyckoff Sequence: 176,ih4fa
  • Z Formula Units: 2
  • Density: ρ = 3.97 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_1813349

  • 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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