Materials Data on TiO2 by Materials Project

doi:10.17188/1193092

Title: Materials Data on TiO2 by Materials Project

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Abstract

TiO2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Jul 24 00:00:00 EDT 2017

Other Number(s):: mp-1840

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; TiO2; O-Ti

OSTI Identifier:: 1193092

DOI:: https://doi.org/10.17188/1193092

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                    The Materials Project. Materials Data on TiO2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1193092.

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                    The Materials Project. Materials Data on TiO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193092

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                    The Materials Project. 2017.  
"Materials Data on TiO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193092.  https://www.osti.gov/servlets/purl/1193092. Pub date:Mon Jul 24 00:00:00 EDT 2017

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@article{osti_1193092,

  title        = {Materials Data on TiO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiO2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.},

  doi          = {10.17188/1193092},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 24 00:00:00 EDT 2017},

  month        = {Mon Jul 24 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1193092

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Materials Data on TiO2 by Materials Project

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TiO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There is four shorter (1.95 Å) and two longer (2.01 Å) Ti–O bond length. O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.
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Materials Data on TiO2 by Materials Project

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TiO2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing TiO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra.
Materials Data on TiO2 by Materials Project

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TiO2 is beta Vanadium nitride-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.
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TiO2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 1.99 Å. O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.

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