U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiO by Materials Project
Abstract
TiO crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of six TiO sheets oriented in the (0, 0, 1) direction. In two of the TiO sheets, there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.09 Å) and one longer (2.32 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.07–2.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to six Ti2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Ti2+ atoms. In four of the TiO sheets, Ti2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ti–O bond lengths are 2.07 Å. O2- is bonded in a 4-coordinate geometry to four equivalent Ti2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-685151
- 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; TiO; O-Ti
- OSTI Identifier:
- 1284116
- DOI:
- https://doi.org/10.17188/1284116
Citation Formats
The Materials Project. Materials Data on TiO by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284116.
The Materials Project. Materials Data on TiO by Materials Project. United States. doi:https://doi.org/10.17188/1284116
The Materials Project. 2020.
"Materials Data on TiO by Materials Project". United States. doi:https://doi.org/10.17188/1284116. https://www.osti.gov/servlets/purl/1284116. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1284116,
title = {Materials Data on TiO by Materials Project},
author = {The Materials Project},
abstractNote = {TiO crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of six TiO sheets oriented in the (0, 0, 1) direction. In two of the TiO sheets, there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.09 Å) and one longer (2.32 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.07–2.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to six Ti2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Ti2+ atoms. In four of the TiO sheets, Ti2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ti–O bond lengths are 2.07 Å. O2- is bonded in a 4-coordinate geometry to four equivalent Ti2+ atoms.},
doi = {10.17188/1284116},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}