Inorganic Solid Phases

Ba2.1Bi0.9(O,F)6.8−d; Ba0.7Bi0.3OxF2.3−2x, x= 0.1 (nominal) (Ba10.5Bi4.5O0.5F33.5) Crystal Structure

General Information

  • Phase Label(s): Ba10.5Bi4.5O0.5F33.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tI98
  • Space Group: 87
  • Phase Prototype: Ba9Pr6Br34O
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE STADI P (determination of structural parameters), X-rays, Cu Kα1 (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): fluoride, oxide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, multiphase; 24 variables; 451 reflections, RP = 0.029; wRP = 0.038; RB = 0.025
  • Sample Detail(s): sample prepared from BaF2, BiF3, Bi2O3, energy-dispersive X-ray analysis; Ba/Bi ratio 7.0(1)/3.0(1); amounts of Ba4Bi3F17 and BaF2 (10.6 and 4.8 wt.%, respectively), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba10.5Bi4.5O0.5F33.5
  • Alphabetic Formula: Ba10.5Bi4.5F33.5O0.5
  • Published Formula: Ba2.1Bi0.9(O,F)6.8−d; Ba0.7Bi0.3OxF2.3−2x, x= 0.1 (nominal)
  • Refined Formula: Ba10.70Bi4.30F34
  • Wyckoff Sequence: 87,i4h2geda
  • Z Formula Units: 2
  • Density: ρ = 6.09 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
U [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1602188

  • 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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