Inorganic Solid Phases

TiO2Hx (TiO2 rut, T = 300 K) Crystal Structure

General Information

  • Phase Label(s): TiO2 rut
  • Structure Class(es):
  • Classification by Properties: diamagnetic, ferromagnet FM, nonmetal, semiconductor
  • Mineral Name(s): rutile
  • Pearson Symbol: tP6
  • Space Group: 136
  • Phase Prototype: TiO2
  • Measurement Detail(s): automatic diffractometer; 35 (determination of cell parameters), automatic diffractometer; Siemens (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 300 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 11 variables; 201 reflections; F > 2σ(F), wR = 0.016
  • Sample Detail(s): rutile sample from South Africa, Free State Province, Roberts Victor mine, electron microprobe analysis; Al0.011Cr0.012Fe0.008Mg0.003Nb0.011Ti0.96O2; 13000 ppm OH estimated by polarized IR spectroscopy, single crystal (determination of cell parameters), single crystal, 0.1×0.1×0.1 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: TiO2
  • Alphabetic Formula: O2Ti
  • Published Formula: TiO2Hx
  • Refined Formula: O2Ti
  • Wyckoff Sequence: 136,fa
  • Z Formula Units: 2
  • Density: ρ = 4.25 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_2040943

  • 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

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