U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti2O3 by Materials Project
Abstract
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 distances ranging from 2.04–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti3+ atoms to form distorted edge-sharing OTi5 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.
- Publication Date:
- Other Number(s):
- mp-1101295
- 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:
- 1713762
- DOI:
- https://doi.org/10.17188/1713762
Citation Formats
Materials Data on Ti2O3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1713762.
Materials Data on Ti2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1713762
2020.
"Materials Data on Ti2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1713762. https://www.osti.gov/servlets/purl/1713762. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1713762,
title = {Materials Data on Ti2O3 by Materials Project},
abstractNote = {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 distances ranging from 2.04–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti3+ atoms to form distorted edge-sharing OTi5 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.},
doi = {10.17188/1713762},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}