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Title: Materials Data on Ti3O5 by Materials Project

Abstract

Ti3O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.33+ atoms. In the second O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.

Publication Date:
Other Number(s):
mp-556754
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; Ti3O5; O-Ti
OSTI Identifier:
1269518
DOI:
https://doi.org/10.17188/1269518

Citation Formats

The Materials Project. Materials Data on Ti3O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269518.
The Materials Project. Materials Data on Ti3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1269518
The Materials Project. 2020. "Materials Data on Ti3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1269518. https://www.osti.gov/servlets/purl/1269518. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1269518,
title = {Materials Data on Ti3O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.33+ atoms. In the second O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.},
doi = {10.17188/1269518},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}