Inorganic Solid Phases

Tl(Cu,Ag)(Hg,Zn)2(As,Sb)2S6 (Ag0.35Cu0.65TlZn0.30Hg1.70Sb0.30As1.70S6) Crystal Structure

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General Information

  • Phase Label(s): Ag0.35Cu0.65TlZn0.30Hg1.70Sb0.30As1.70S6
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): routhierite
  • Pearson Symbol: tI48
  • Space Group: 121
  • Phase Prototype: CuTl(Zn0.58Hg0.19Fe0.23)2As2S6
  • Measurement Detail(s): automatic diffractometer; 40 (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur 3 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 37 variables; 586 reflections; I > 2σ(I), R = 0.011; wR = 0.011
  • Sample Detail(s): routhierite sample from (Italy, Florence, Museum of Natural History), energy-dispersive X-ray analysis; Tl(Cu0.65Ag0.35)(Hg1.70Zn0.30)(As1.70Sb0.30)S6, single crystal (determination of cell parameters), single crystal, 0.22×0.40×0.42 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ag0.35Cu0.65TlZn0.30Hg1.70Sb0.30As1.70S6
  • Alphabetic Formula: Ag0.35As1.70Cu0.65Hg1.70S6Sb0.30TlZn0.30
  • Published Formula: Tl(Cu,Ag)(Hg,Zn)2(As,Sb)2S6
  • Refined Formula: Ag0.36As1.70Cu0.64Hg1.70S6Sb0.30TlZn0.30
  • Wyckoff Sequence: 121,ji2fed
  • Z Formula Units: 4
  • Density: ρ = 5.89 Mg·m−3
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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_1624615

  • 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)

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