Inorganic Solid Phases

Ag2xBi4−2xS6−4xBr4x, x= 0.64 (Ag0.5Bi1.5S2Br) Crystal Structure

General Information

  • Phase Label(s): Ag0.5Bi1.5S2Br
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS20
  • Space Group: 12
  • Phase Prototype: MnSbSe2I
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE IPDS I (determination of structural parameters), X-rays, Ag Kα; λ = 0.056087 nm (determination of cell and structural parameters), T = 293(1) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): bromide, sulfide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, full-matrix least-squares refinement on F2; 37 variables; F > 4σ(F), R = 0.027; wR = 0.042
  • Sample Detail(s): sample prepared from AgBr, BiSBr, Bi2S3, energy-dispersive X-ray analysis; composition determined as Ag1.3Bi2.7S3.5Br2.5, single crystal (determination of cell parameters), single crystal, 0.02×0.07×0.16 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ag0.635Bi1.365S1.73Br1.27
  • Alphabetic Formula: Ag0.635Bi1.365Br1.27S1.73
  • Published Formula: Ag2xBi4−2xS6−4xBr4x, x= 0.64
  • Refined Formula: Ag0.64Bi1.36Br1.29S1.71
  • Wyckoff Sequence: 12,i4ca
  • Z Formula Units: 4
  • Density: ρ = 6.42 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_1708887

  • 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

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