Inorganic Solid Phases

Ba3Ca1.18Ta1.82O8.73+d, d= 0.10; 1:1 ordered (Ba2Ca0.8Ta1.2O5.8) Crystal Structure

General Information

  • Phase Label(s): Ba2Ca0.8Ta1.2O5.8
  • Structure Class(es): perovskite
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cF40
  • Space Group: 225
  • Phase Prototype: Ba2CaWO6
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; United Kingdom, Chilton-Didcot, Rutherford Appleton Laboratory, ISIS Facility (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, multiphase, RP = 0.0296; wRP = 0.0443
  • Sample Detail(s): sample prepared from Ba[CO3], Ca[CO3], Ta2O5, mass spectroscopy, thermogravimetry; Ba3Ca1.18Ta1.82O8.73[H2O]0.07[OCO]0.04; Ba3Ca1.18Ta1.82O8.62[OH]0.14[CO3]0.04; amounts of trigonal phase (35.9(4) wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba2Ca0.8Ta1.2O5.8
  • Alphabetic Formula: Ba2Ca0.8O5.8Ta1.2
  • Published Formula: Ba3Ca1.18Ta1.82O8.73+d, d= 0.10; 1:1 ordered
  • Refined Formula: Ba2Ca0.81O5.86Ta1.19
  • Wyckoff Sequence: 225,ecba
  • Z Formula Units: 4
  • Density: ρ = 6.85 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_1603904

  • 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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