Materials Data on Ti2O3 by Materials Project

doi:10.17188/1208265

Title: Materials Data on Ti2O3 by Materials Project

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Abstract

Ti2O3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent O2- atoms to form a mixture of face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.02 Å) and three longer (2.08 Å) Ti–O bond lengths. O2- is bonded to four equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-458

DOE Contract Number:: AC02-05CH11231

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; O-Ti; Ti2O3; crystal structure

OSTI Identifier:: 1208265

DOI:: https://doi.org/10.17188/1208265

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                    Materials Data on Ti2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208265.

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                    Materials Data on Ti2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208265

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                    2020.  
"Materials Data on Ti2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208265.  https://www.osti.gov/servlets/purl/1208265. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1208265,

  title        = {Materials Data on Ti2O3 by Materials Project},

  
  abstractNote = {Ti2O3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent O2- atoms to form a mixture of face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.02 Å) and three longer (2.08 Å) Ti–O bond lengths. O2- is bonded to four equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.},

  doi          = {10.17188/1208265},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1208265

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Materials Data on Ti2O3 by Materials Project

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Ti2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with two TiO6 octahedra, corners with two equivalent TiO7 pentagonal bipyramids, edges with two equivalent TiO6 octahedra, edges with six TiO7 pentagonal bipyramids, and a faceface with one TiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Ti–O bond distances ranging from 2.07–2.15 Å. In the second Ti3+ site, Ti3+ is bonded to sevenmore »« less
Materials Data on Ti2O3 by Materials Project

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Materials Data on Ti2O3 by Materials Project

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Ti2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–O bond distancesmore »« less
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