Materials Data on Ti2O3 by Materials Project

doi:10.17188/1304354

Title: Materials Data on Ti2O3 by Materials Project

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Abstract

Ti2O3 is Corundum-like structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are five inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.10 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of corner and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. All Ti–O bond lengths are 2.06 Å. In the third Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ti–O bond lengths are 2.07 Å. In the fourth Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ti–O bond lengths are 2.07 Å. In the fifth Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-776655

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; Ti2O3; O-Ti

OSTI Identifier:: 1304354

DOI:: https://doi.org/10.17188/1304354

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                    The Materials Project. Materials Data on Ti2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1304354.

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                    The Materials Project. Materials Data on Ti2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1304354

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                    The Materials Project. 2020.  
"Materials Data on Ti2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1304354.  https://www.osti.gov/servlets/purl/1304354. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1304354,

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

  author       = {The Materials Project},

  abstractNote = {Ti2O3 is Corundum-like structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are five inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.10 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of corner and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. All Ti–O bond lengths are 2.06 Å. In the third Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ti–O bond lengths are 2.07 Å. In the fourth Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ti–O bond lengths are 2.07 Å. In the fifth Ti3+ site, Ti3+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.03 Å) and three longer (2.10 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.},

  doi          = {10.17188/1304354},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1304354

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Materials Data on Ti2O3 by Materials Project

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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.
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Materials Data on Ti2O3 by Materials Project

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Ti2O3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ti2O3 sheets oriented in the (0, 1, 0) direction. Ti3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti3+ atoms.
Materials Data on Ti2O3 by Materials Project

Dataset The Materials Project

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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