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Title: Materials Data on TiO2 by Materials Project

Abstract

TiO2 is zeta iron carbide-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Ti4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1439
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TiO2; O-Ti
OSTI Identifier:
1190651
DOI:
10.17188/1190651

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TiO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190651.
Persson, Kristin, & Project, Materials. Materials Data on TiO2 by Materials Project. United States. doi:10.17188/1190651.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TiO2 by Materials Project". United States. doi:10.17188/1190651. https://www.osti.gov/servlets/purl/1190651. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1190651,
title = {Materials Data on TiO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TiO2 is zeta iron carbide-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Ti4+ atoms.},
doi = {10.17188/1190651},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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