Inorganic Solid Phases

Ba3.6Al0.4Fe2[S0.6(S2)0.4], Ba3(Ba1−xAlx)Fe2S6[S1−y(S2)y] (Ba3.6Fe2Al0.4S7.4) Crystal Structure

General Information

  • Phase Label(s): Ba3.6Fe2Al0.4S7.4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: aP34
  • Space Group: 2
  • Phase Prototype: Ba3.6Fe2Al0.4S7.4
  • Measurement Detail(s): automatic diffractometer; 55 (determination of cell parameters), automatic diffractometer (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined; twinning mechanism studied, full-matrix least-squares refinement; 3589 reflections, R = 0.072; wR = 0.086
  • Sample Detail(s): sample prepared from BaS, Fe, S, electron microprobe analysis; 28.2 wt.% Ba, 4.1 wt.% Al, 15.1 wt.% Fe, 52.1 wt.% S, single crystal (determination of cell parameters), single crystal, 0.10×0.10×0.10 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba3.6Fe2Al0.4S7.4
  • Alphabetic Formula: Al0.4Ba3.6Fe2S7.4
  • Published Formula: Ba3.6Al0.4Fe2[S0.6(S2)0.4], Ba3(Ba1−xAlx)Fe2S6[S1−y(S2)y]
  • Refined Formula: Al0.40Ba3.60Fe2S7.40
  • Wyckoff Sequence: 2,i17
  • Z Formula Units: 2
  • Density: ρ = 3.90 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1000557

  • 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)

  • Cite this content

    Citation copied