Inorganic Solid Phases

Ba2ZrO3F2·0.5H2O; Ba2ZrO2.5(OH)F2 (Ba2ZrO2.5[OH]F2) Crystal Structure

General Information

  • Phase Label(s): Ba2ZrO2.5[OH]F2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tI18
  • Space Group: 139
  • Phase Prototype: Ba2ZrO2.5[OH]F2
  • Measurement Detail(s): automatic diffractometer (determination of cell and structural parameters), neutrons, time-of-flight (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, fluoride, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement, RP = 0.0280; wRP = 0.0279
  • Sample Detail(s): sample prepared from Ba2ZrO4, NH4F, chemical analysis; 8.8 wt.% F; incorporation of water confirmed by thermogravimetry, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba2ZrO2.5[OH]F2
  • Alphabetic Formula: Ba2F2O2.5[OH]Zr
  • Published Formula: Ba2ZrO3F2·0.5H2O; Ba2ZrO2.5(OH)F2
  • Refined Formula: Ba2F1.97H0.72O3.49Zr
  • Wyckoff Sequence: 139,e2dca
  • Z Formula Units: 2
  • Density: ρ = 5.37 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
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1004093

  • 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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