Inorganic Solid Phases

TiSe2 Crystal Structure

General Information

  • Phase Label(s): TiSe2 rt
  • Structure Class(es): CdI2-PbI2 polytype
  • Classification by Properties: charge-density wave state CDW, metal, nonmetal, semiconductor, semimetal
  • Mineral Name(s):
  • Pearson Symbol: hP3
  • Space Group: 164
  • Phase Prototype: CdI2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Grenoble, Institut Laue-Langevin ILL, D2B (determination of structural parameters), X-rays (determination of cell parameters), neutrons; λ = 0.09114(1) nm (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): selenide
  • Interpretation Detail(s): complete structure determined, least-squares refinement, R = 0.018; wR = 0.049
  • Sample Detail(s): sample prepared from Ti, Se, chemical analysis; Se66.73Ti33.27, powder (determination of cell parameters), single crystal, 5.2×5.2×0.6 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: TiSe2
  • Alphabetic Formula: Se2Ti
  • Published Formula: TiSe2
  • Refined Formula: Se2Ti
  • Wyckoff Sequence: 164,da
  • Z Formula Units: 1
  • Density: ρ = 5.24 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

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_0452490

  • 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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