U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti3O5 by Materials Project
Abstract
Ti3O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the second Ti+3.33+ site, Ti+3.33+ 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 11–57°. There are a spread of Ti–O bond distances ranging from 1.92–2.25 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.33+ atoms. In the second O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O2- site, O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-556480
- 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; Ti3O5; O-Ti
- OSTI Identifier:
- 1269371
- DOI:
- https://doi.org/10.17188/1269371
Citation Formats
The Materials Project. Materials Data on Ti3O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269371.
The Materials Project. Materials Data on Ti3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1269371
The Materials Project. 2020.
"Materials Data on Ti3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1269371. https://www.osti.gov/servlets/purl/1269371. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1269371,
title = {Materials Data on Ti3O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the second Ti+3.33+ site, Ti+3.33+ 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 11–57°. There are a spread of Ti–O bond distances ranging from 1.92–2.25 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.33+ atoms. In the second O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.33+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.},
doi = {10.17188/1269371},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}