Inorganic Solid Phases

BaZr0.81Sc0.19O3−d, hydrated (BaSc0.19Zr0.81O2.905[H2O]x) Crystal Structure

General Information

  • Phase Label(s): BaSc0.19Zr0.81O2.905[H2O]x
  • Structure Class(es): perovskite
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cP5
  • Space Group: 221
  • Phase Prototype: CaTiO3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Japan, Hyogo, Japan Synchrotron Radiation Research Institute, SPring-8, BL19B2 (determination of structural parameters), X-rays, synchrotron (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement, multiphase, wRP = 0.0674
  • Sample Detail(s): sample prepared from BaCO3, ZrO2, Sc2O3, inductive coupled plasma method; BaZr0.81Sc0.19O3−d; amounts of 'dehydrated phase' (76.18 wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: BaSc0.19Zr0.81O2.905[H2O]x
  • Alphabetic Formula: Ba[H2O]xO2.905Sc0.19Zr0.81
  • Published Formula: BaZr0.81Sc0.19O3−d, hydrated
  • Refined Formula: BaO2.90Sc0.19Zr0.81
  • Wyckoff Sequence: 221,dba
  • Z Formula Units: 1
  • Density: ρ = 6.05 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_1831486

  • 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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