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Title: Materials Data on TiO2 by Materials Project

Abstract

TiO2 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one TiO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.63–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.81 Å) and two longer (1.86 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-636827
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:
1279606
DOI:
10.17188/1279606

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TiO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279606.
Persson, Kristin, & Project, Materials. Materials Data on TiO2 by Materials Project. United States. doi:10.17188/1279606.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TiO2 by Materials Project". United States. doi:10.17188/1279606. https://www.osti.gov/servlets/purl/1279606. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1279606,
title = {Materials Data on TiO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TiO2 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one TiO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.63–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.81 Å) and two longer (1.86 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti4+ atoms.},
doi = {10.17188/1279606},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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