Inorganic Solid Phases

(Ba1−xCax)(Zr0.05Ti0.95)O3, x= 0.08 (Ba0.92Ca0.08Zr0.05Ti0.95O3 lt2) Crystal Structure

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General Information

  • Phase Label(s): Ba0.92Ca0.08Zr0.05Ti0.95O3 lt2
  • Structure Class(es): perovskite
  • Classification by Properties: ferroelectric FE, nonmetal, piezoelectric
  • Mineral Name(s): –
  • Pearson Symbol: oP5
  • Space Group: 25
  • Phase Prototype: (Mg0.12Ti0.64Nb0.24)PbO3
  • Measurement Detail(s): automatic diffractometer; Rigaku ULTRAX-18 (determination of structural parameters), X-rays, Cu Kα (determination of structural parameters)
  • Phase Class(es): –
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement, multiphase, RP = 0.0960; wRP = 0.1215; RB = 0.0419
  • Sample Detail(s): sample prepared from BaCO3, CaCO3, ZrO2, TiO2, amounts of tetragonal phase (59 wt.%), powder (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba0.92Ca0.08Zr0.05Ti0.95O3
  • Alphabetic Formula: Ba0.92Ca0.08O3Ti0.95Zr0.05
  • Published Formula: (Ba1−xCax)(Zr0.05Ti0.95)O3, x= 0.08
  • Refined Formula: Ba0.92Ca0.08O3Ti0.95Zr0.05
  • Wyckoff Sequence: 25,dc2ba
  • Z Formula Units: 1
  • Density: ρ = 5.89 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

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_1024486

  • 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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