U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti3O5 by Materials Project
Abstract
Ti3O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two 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 corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the third O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.
- Publication Date:
- Other Number(s):
- mp-8057
- 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; Ti3O5; crystal structure
- OSTI Identifier:
- 1307915
- DOI:
- https://doi.org/10.17188/1307915
Citation Formats
Materials Data on Ti3O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1307915.
Materials Data on Ti3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1307915
2020.
"Materials Data on Ti3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1307915. https://www.osti.gov/servlets/purl/1307915. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1307915,
title = {Materials Data on Ti3O5 by Materials Project},
abstractNote = {Ti3O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two 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 corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the third O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.},
doi = {10.17188/1307915},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}