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Title: Materials Data on Ti3O7 by Materials Project

Abstract

Ti3O7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ti3O7 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.41 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.38 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.23 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Ti atoms. In the third O site, O is bonded in a distorted single-bond geometry to two Ti atoms. In the fourth O site, O is bonded in a single-bond geometry to one Ti atom. In the fifth O site, O is bonded in amore » distorted trigonal non-coplanar geometry to three Ti atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to four Ti atoms. In the seventh O site, O is bonded to four Ti atoms to form distorted corner-sharing OTi4 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1205462
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; Ti3O7; O-Ti
OSTI Identifier:
1705964
DOI:
https://doi.org/10.17188/1705964

Citation Formats

The Materials Project. Materials Data on Ti3O7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705964.
The Materials Project. Materials Data on Ti3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1705964
The Materials Project. 2019. "Materials Data on Ti3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1705964. https://www.osti.gov/servlets/purl/1705964. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1705964,
title = {Materials Data on Ti3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3O7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ti3O7 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.41 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.38 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.23 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Ti atoms. In the third O site, O is bonded in a distorted single-bond geometry to two Ti atoms. In the fourth O site, O is bonded in a single-bond geometry to one Ti atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to four Ti atoms. In the seventh O site, O is bonded to four Ti atoms to form distorted corner-sharing OTi4 trigonal pyramids.},
doi = {10.17188/1705964},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}