Inorganic Solid Phases

Ba(Zr0.5In0.5)O2.75(D2O)x at 473 K, heating dry (BaZr0.5In0.5O2.75[D2O]0.2, T = 473 K) Crystal Structure

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General Information

  • Phase Label(s): BaZr0.5In0.5O2.75[D2O]0.2
  • Structure Class(es): perovskite
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: cP17
  • Space Group: 221
  • Phase Prototype: RbPbF3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; United Kingdom, Chilton-Didcot, Rutherford Appleton Laboratory, ISIS Facility, POLARIS (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters), T = 473 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): oxide, hydrate-D
  • Interpretation Detail(s): positions of non-H atoms determined; temperature dependence studied, Rietveld refinement, multiphase
  • Sample Detail(s): sample prepared from BaZr0.5In0.5O2.75, amounts of BaZr0.5In0.5O2.75, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: BaZr0.5In0.5O2.75[D2O]0.16
  • Alphabetic Formula: Ba[D2O]0.16In0.5O2.75Zr0.5
  • Published Formula: Ba(Zr0.5In0.5)O2.75(D2O)x at 473 K, heating dry
  • Refined Formula: BaD0.31In0.50O2.91Zr0.50
  • Wyckoff Sequence: 221,hdba
  • Z Formula Units: 1
  • Density: ρ = 6.22 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

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_1230908

  • 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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