Inorganic Solid Phases

Hg1−xSxBa2CuO4+2x+y, x= 0.15 (Ba2CuHg0.85[SO4]0.15O3.7) Crystal Structure

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General Information

  • Phase Label(s): Ba2CuHg0.85[SO4]0.15O3.7
  • Structure Class(es): high-Tc cuprate family
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: tP29
  • Space Group: 123
  • Phase Prototype: Ba2CuHg0.85[SO4]0.15O3.7
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; United Kingdom, Chilton-Didcot, Rutherford Appleton Laboratory, ISIS Facility, POLARIS (determination of structural parameters), X-rays, Cu Kα; λ = 0.154056 nm (determination of cell parameters), neutrons, time-of-flight (determination of structural parameters)
  • Phase Class(es): –
  • Compound Class(es): sulfate, oxide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement, R = 0.102; wRP = 0.0126
  • Sample Detail(s): sample prepared from Ba2CuOy, HgO, CuO, BaSO4, small amounts of BaSO4, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba2CuHg0.85[SO4]0.15O3.7
  • Alphabetic Formula: Ba2CuHg0.85O3.7[SO4]0.15
  • Published Formula: Hg1−xSxBa2CuO4+2x+y, x= 0.15
  • Refined Formula: Ba2CuHg0.74O4.49S0.18
  • Wyckoff Sequence: 123,splhgecba
  • Z Formula Units: 1
  • Density: ρ = 6.84 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_1800998

  • 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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