Inorganic Solid Phases

Ba44Cu48(CO3)6O87.9 (Ba22Cu24[CO3]3O43.9) Crystal Structure

General Information

  • Phase Label(s): Ba22Cu24[CO3]3O43.9
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cI580
  • Space Group: 229
  • Phase Prototype: Ba22Cu24[CO3]3O43.9
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Grenoble, Institut Laue-Langevin ILL, D1A (determination of structural parameters), X-rays, Cu Kα (determination of cell parameters), neutrons; λ = 0.19841(2) nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): carbonate, oxide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, R = 0.057; RP = 0.081
  • Sample Detail(s): sample prepared from BaCO3, CuO, presence of CO3 confirmed by IR spectroscopy, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba22Cu24[CO3]3O43.9
  • Alphabetic Formula: Ba22[CO3]3Cu24O43.9
  • Published Formula: Ba44Cu48(CO3)6O87.9
  • Refined Formula: Ba22C3Cu24O52.93
  • Wyckoff Sequence: 229,k4j4i2hgfe2d
  • Z Formula Units: 4
  • Density: ρ = 5.88 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
U [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1252639

  • 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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