Inorganic Solid Phases

BaTaS3 Crystal Structure

General Information

  • Phase Label(s): BaTaS3 lt
  • Structure Class(es): perovskite
  • Classification by Properties: intermediate valence, semiconductor
  • Mineral Name(s):
  • Pearson Symbol: hP10
  • Space Group: 194
  • Phase Prototype: BaNiO3
  • Measurement Detail(s): rotation and Weissenberg photographs (determination of cell parameters), Weissenberg photographs (determination of structural parameters), X-rays, Mo Kα1; λ = 0.070926 nm (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters), T = 298 K (determination of cell parameters)
  • Phase Class(es):
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 186 reflections, R = 0.087; wR = 0.093
  • Sample Detail(s): sample prepared from BaS, Ta, S, chemical analysis; 33.5 wt.% Ba, 43.4 wt.% Ta, 23.10 wt.% S, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: BaTaS3
  • Alphabetic Formula: BaS3Ta
  • Published Formula: BaTaS3
  • Refined Formula: BaS3Ta
  • Wyckoff Sequence: 194,hda
  • Z Formula Units: 2
  • Density: ρ = 5.90 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

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1002844

  • 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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