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Title: Materials Data on TiO2 by Materials Project

Abstract

TiO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ti–O bond distances ranging from 2.04–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OTi4 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1102255
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:
1705644
DOI:
https://doi.org/10.17188/1705644

Citation Formats

The Materials Project. Materials Data on TiO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705644.
The Materials Project. Materials Data on TiO2 by Materials Project. United States. doi:https://doi.org/10.17188/1705644
The Materials Project. 2020. "Materials Data on TiO2 by Materials Project". United States. doi:https://doi.org/10.17188/1705644. https://www.osti.gov/servlets/purl/1705644. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1705644,
title = {Materials Data on TiO2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ti–O bond distances ranging from 2.04–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ti4+ atoms to form a mixture of edge and corner-sharing OTi4 tetrahedra.},
doi = {10.17188/1705644},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Works referenced in this record:

Structural and photocatalytic degradation characteristics of hydrothermally treated mesoporous TiO2
journal, November 2008


Adipic ester hydrogenation catalyzed by platinum supported in alumina, titania and pillared clays
journal, December 2008