Inorganic Solid Phases

Ba8CuxSi46−x, x= 5.0 (Ba4Cu2Si21) Crystal Structure

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General Information

  • Phase Label(s): Ba4Cu2Si21
  • Structure Class(es): clathrate
  • Classification by Properties: diamagnetic, metal, semiconductor, superconductor
  • Mineral Name(s): –
  • Pearson Symbol: cP54
  • Space Group: 223
  • Phase Prototype: Na4Si23
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens D5000 (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): silicide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement
  • Sample Detail(s): sample prepared from Ba, Cu, Si, energy-dispersive X-ray analysis; Ba8CuxSi46−x, x= 4.9, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba4Cu2.5Si20.5
  • Alphabetic Formula: Ba4Cu2.5Si20.5
  • Published Formula: Ba8CuxSi46−x, x= 5.0
  • Refined Formula: Ba4Cu2.37Si20.63
  • Wyckoff Sequence: 223,kidca
  • Z Formula Units: 2
  • Density: ρ = 3.87 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_1228457

  • 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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