Inorganic Solid Phases

Cu10.8Fe1.2As4S13 (Cu10.5Fe1.5As4S13, T = 523 K) Crystal Structure

General Information

  • Phase Label(s): Cu10.5Fe1.5As4S13
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): tennantite
  • Pearson Symbol: cI70
  • Space Group: 217
  • Phase Prototype: Cu6(Cu0.9Fe0.1)6Sb4S13
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Grenoble, European Synchrotron Radiation Facility ESRF, SNBL, BM01B (determination of structural parameters), X-rays, synchrotron; λ = 0.037479 nm (determination of cell and structural parameters), T = 523 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined; composition dependence studied; temperature dependence studied, Rietveld refinement, multiphase; 12 variables, RP = 0.0534; wRP = 0.0248
  • Sample Detail(s): tennantite sample from synthetic, sample prepared from As, S, Cu, Fe, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Cu10.8Fe1.2As4S13
  • Alphabetic Formula: As4Cu10.8Fe1.2S13
  • Published Formula: Cu10.8Fe1.2As4S13
  • Refined Formula: As4Cu10.80Fe1.20S13
  • Wyckoff Sequence: 217,g2dca
  • Z Formula Units: 2
  • Density: ρ = 4.58 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_1221102

  • 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