Inorganic Solid Phases

SnTiS3 (Ti0.79Sn1.21S3) Crystal Structure

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General Information

  • Phase Label(s): Ti0.79Sn1.21S3
  • Structure Class(es): –
  • Classification by Properties: nonmetal
  • Mineral Name(s): –
  • Pearson Symbol: oP20
  • Space Group: 62
  • Phase Prototype: Sn2S3
  • Measurement Detail(s): Guinier film (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Cu Kα; λ = 0.154056 nm (determination of cell parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of structural parameters)
  • Phase Class(es): –
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 32 variables; 613 reflections; I > 5σ(I), R = 0.025; wR = 0.029
  • Sample Detail(s): electron microprobe analysis; S56.61Sn22.07Ti21.31, powder (determination of cell parameters), single crystal, 0.035×0.07×0.5 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ti0.79Sn1.21S3
  • Alphabetic Formula: S3Sn1.21Ti0.79
  • Published Formula: SnTiS3
  • Refined Formula: S3Sn1.21Ti0.79
  • Wyckoff Sequence: 62,c5
  • Z Formula Units: 4
  • Density: ρ = 4.26 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
B [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_0462237

  • 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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