Inorganic Solid Phases

Cu1.5Bi2.64S3.42Br2.58 Crystal Structure

General Information

  • Phase Label(s): Cu1.5Bi2.64S3.42Br2.58
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS46
  • Space Group: 12
  • Phase Prototype: Cu1.16(Cu0.34Bi0.64)Bi2S2(S0.71Br0.29)2Br2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE IPDS II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): bromide, sulfide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 49 variables; F > 4σ(F), R = 0.038; wR = 0.102
  • Sample Detail(s): sample prepared from BiBr3, CuBr, Bi2S3, single crystal (determination of cell parameters), single crystal, 0.01×0.01×0.17 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cu1.5Bi2.64S3.42Br2.58
  • Alphabetic Formula: Bi2.64Br2.58Cu1.5S3.42
  • Published Formula: Cu1.5Bi2.64S3.42Br2.58
  • Refined Formula: Bi2.65Br2.58Cu1.49S3.42
  • Wyckoff Sequence: 12,j2i6gc
  • Z Formula Units: 2
  • Density: ρ = 6.32 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_1931117

  • 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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