skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on TiO2 by Materials Project

Abstract

TiO2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Ti–O bond distances ranging from 1.81–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.15 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Ti–O bond distances ranging from 1.82–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site,more » O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-849533
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:
1308323
DOI:
https://doi.org/10.17188/1308323

Citation Formats

The Materials Project. Materials Data on TiO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308323.
The Materials Project. Materials Data on TiO2 by Materials Project. United States. doi:https://doi.org/10.17188/1308323
The Materials Project. 2020. "Materials Data on TiO2 by Materials Project". United States. doi:https://doi.org/10.17188/1308323. https://www.osti.gov/servlets/purl/1308323. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1308323,
title = {Materials Data on TiO2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiO2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Ti–O bond distances ranging from 1.81–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.15 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Ti–O bond distances ranging from 1.82–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms.},
doi = {10.17188/1308323},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}