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 corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. There are a spread of Ti–O bond distances ranging from 1.98–2.15 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Ti–O bond distances ranging from 1.96–2.16 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Ti–O bond distances ranging from 1.88–2.20 Å. There are five 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 to four Ti+3.33+ atoms to form a mixture of corner and edge-sharing OTi4 trigonal pyramids. In the thirdmore »
- Publication Date:
- Other Number(s):
- mp-1147
- 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:
- 1187861
- DOI:
- https://doi.org/10.17188/1187861
Citation Formats
Materials Data on Ti3O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1187861.
Materials Data on Ti3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1187861
2020.
"Materials Data on Ti3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1187861. https://www.osti.gov/servlets/purl/1187861. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1187861,
title = {Materials Data on Ti3O5 by 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 corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. There are a spread of Ti–O bond distances ranging from 1.98–2.15 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Ti–O bond distances ranging from 1.96–2.16 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Ti–O bond distances ranging from 1.88–2.20 Å. There are five 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 to four Ti+3.33+ atoms to form a mixture of corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Ti+3.33+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.33+ atoms.},
doi = {10.17188/1187861},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}