Inorganic Solid Phases

Pb48Bi56S124Se8 (Pb12Bi14Se2S31) Crystal Structure

General Information

  • Phase Label(s): Pb12Bi14Se2S31
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): cannizzarite 7H:12Q
  • Pearson Symbol: mP236
  • Space Group: 11
  • Phase Prototype: Pb12Bi14Se2S31
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS P3 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfide, selenide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 530 variables; 3612 reflections; F > 4σ(F), R = 0.1073; wR = 0.2558
  • Sample Detail(s): cannizzarite sample from Italy, Aeolian Islands, Vulcano, La Fossa Crater, electron microprobe analysis; Pb47.88(16)Bi55.83(24)Se10.46(16)S121.83(28), single crystal (determination of cell parameters), single crystal, 0.01×0.03×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Pb12Bi14Se2S31
  • Alphabetic Formula: Bi14Pb12S31Se2
  • Published Formula: Pb48Bi56S124Se8
  • Refined Formula: Bi13.50Pb12.50S31.19Se1.80
  • Wyckoff Sequence: 11,e118
  • Z Formula Units: 4
  • Density: ρ = 7.05 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1225138

  • 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