Inorganic Solid Phases

Ba8Al6.9Si39.1 (Ba4Al8Si15) Crystal Structure

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General Information

  • Phase Label(s): Ba4Al8Si15
  • Structure Class(es): clathrate
  • Classification by Properties: metal, semiconductor, thermoelectric
  • Mineral Name(s): –
  • Pearson Symbol: cP54
  • Space Group: 223
  • Phase Prototype: Na4Si23
  • Measurement Detail(s): automatic diffractometer; 51 (determination of cell parameters), automatic diffractometer; Rigaku AFC7 (determination of structural parameters), X-rays, Cu Kα1; λ = 0.154056 nm (determination of cell parameters), X-rays, Mo Kα; λ = 0.071075 nm (determination of structural parameters), T = 295 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): silicide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 15 variables; 7422 reflections; F > 4σ(F), R = 0.0379; wR = 0.0677
  • Sample Detail(s): sample prepared from Al, BaSi, amounts of BaSi2 and α-Si (25.5, 17.0 wt.%), powder (determination of cell parameters), single crystal, 0.03×0.03×0.10 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba4Al3.45Si19.55
  • Alphabetic Formula: Al3.45Ba4Si19.55
  • Published Formula: Ba8Al6.9Si39.1
  • Refined Formula: Al3.45Ba4Si19.55
  • Wyckoff Sequence: 223,kidca
  • Z Formula Units: 2
  • Density: ρ = 3.45 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
U [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_1530352

  • 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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