Inorganic Solid Phases

Pb2AsS3(I,Cl,Br) (Pb4As2S6ICl lt) Crystal Structure

General Information

  • Phase Label(s): Pb4As2S6ICl lt
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): mutnovskite
  • Pearson Symbol: oP28
  • Space Group: 31
  • Phase Prototype: Pb4As2S6ICl
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): chloride, iodide, sulfide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 41 variables; 753 reflections; F > 4σ(F), R = 0.0414; wR = 0.0891
  • Sample Detail(s): mutnovskite sample from Russia, Kamchatka Peninsula, Mutnovsky volcano, chemical analysis; As13.6Bi2.9Br1.2Cl6.4I6.5S41.4Se0.3Pb27.7, single crystal (determination of cell parameters), single crystal, 0.034×0.054×0.072 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Pb2AsS3I0.52Cl0.48
  • Alphabetic Formula: AsCl0.48I0.52Pb2S3
  • Published Formula: Pb2AsS3(I,Cl,Br)
  • Refined Formula: AsCl0.48I0.52Pb2S3
  • Wyckoff Sequence: 62,dc5
  • Z Formula Units: 4
  • Density: ρ = 6.16 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_1212717

  • 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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