U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiO2 by Materials Project
Abstract
TiO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ti4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing TiO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ti4+ atoms to form a mixture of corner and edge-sharing OTi4 tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1190753
- 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; TiO2; O-Ti
- OSTI Identifier:
- 1739296
- DOI:
- https://doi.org/10.17188/1739296
Citation Formats
The Materials Project. Materials Data on TiO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1739296.
The Materials Project. Materials Data on TiO2 by Materials Project. United States. doi:https://doi.org/10.17188/1739296
The Materials Project. 2020.
"Materials Data on TiO2 by Materials Project". United States. doi:https://doi.org/10.17188/1739296. https://www.osti.gov/servlets/purl/1739296. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1739296,
title = {Materials Data on TiO2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ti4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing TiO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ti4+ atoms to form a mixture of corner and edge-sharing OTi4 tetrahedra.},
doi = {10.17188/1739296},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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