Inorganic Solid Phases

BiSCl, Bi0.97(Cl0.90Br0.11)S1.02 (BiSBr0.5Cl0.5) Crystal Structure

General Information

  • Phase Label(s): BiSBr0.5Cl0.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): demicheleite-(Br)/demicheleite-(Cl)
  • Pearson Symbol: oP12
  • Space Group: 62
  • Phase Prototype: BiSCl
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): bromide, chloride, sulfide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 22 variables; 547 reflections; I > 2σ(I), R = 0.0218; wR = 0.0356
  • Sample Detail(s): demicheleite sample from Italy, Aeolian Islands, Vulcano, La Fossa Crater, electron microprobe analysis; Bi0.97(Cl0.90Br0.11)S1.02, single crystal (determination of cell parameters), single crystal, 0.006×0.011×0.090 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: BiSBr0.13Cl0.87
  • Alphabetic Formula: BiBr0.13Cl0.87S
  • Published Formula: BiSCl, Bi0.97(Cl0.90Br0.11)S1.02
  • Refined Formula: BiBr0.13Cl0.87S
  • Wyckoff Sequence: 62,c3
  • Z Formula Units: 4
  • Density: ρ = 6.06 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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1223849

  • 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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