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Title: Materials Data on TiO2 by Materials Project

Abstract

TiO2 is beta Vanadium nitride-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 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 octahedral tilt angles are 50°. There is three shorter (1.96 Å) and three longer (2.01 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.

Publication Date:
Other Number(s):
mp-756587
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:
1290564
DOI:
https://doi.org/10.17188/1290564

Citation Formats

The Materials Project. Materials Data on TiO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290564.
The Materials Project. Materials Data on TiO2 by Materials Project. United States. doi:https://doi.org/10.17188/1290564
The Materials Project. 2020. "Materials Data on TiO2 by Materials Project". United States. doi:https://doi.org/10.17188/1290564. https://www.osti.gov/servlets/purl/1290564. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1290564,
title = {Materials Data on TiO2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiO2 is beta Vanadium nitride-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 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 octahedral tilt angles are 50°. There is three shorter (1.96 Å) and three longer (2.01 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.},
doi = {10.17188/1290564},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}