Inorganic Solid Phases

K0.36Ba0.64Cu2S2 Crystal Structure

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General Information

  • Phase Label(s): K0.36Ba0.64Cu2S2
  • Structure Class(es): BaAl4 family
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: tI10
  • Space Group: 139
  • Phase Prototype: Cu2TlSe2
  • Measurement Detail(s): automatic diffractometer; 12 (determination of cell parameters), automatic diffractometer; Rigaku AFC6S (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 296 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 8 variables; 196 reflections; I > 3σ(I), R = 0.034; wR = 0.047
  • Sample Detail(s): sample prepared from Cu, BaS, K2S, S, electron microprobe analysis; K0.30Ba0.60Cu2.0S2.0, single crystal (determination of cell parameters), single crystal, 0.06×0.40×0.60 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.36Ba0.64Cu2S2
  • Alphabetic Formula: Ba0.64Cu2K0.36S2
  • Published Formula: K0.36Ba0.64Cu2S2
  • Refined Formula: Ba0.64Cu2K0.36S2
  • Wyckoff Sequence: 139,eda
  • Z Formula Units: 2
  • Density: ρ = 5.05 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]

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_1322359

  • 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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