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

Title: Materials Data on Ti4O3 by Materials Project

Abstract

Ti4O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.13 Å) Ti–O bond lengths. In the second Ti site, Ti is bonded to five O atoms to form a mixture of edge and corner-sharing TiO5 square pyramids. There are four shorter (2.14 Å) and one longer (2.16 Å) Ti–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-1217135
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; Ti4O3; O-Ti
OSTI Identifier:
1705275
DOI:
https://doi.org/10.17188/1705275

Citation Formats

The Materials Project. Materials Data on Ti4O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705275.
The Materials Project. Materials Data on Ti4O3 by Materials Project. United States. doi:https://doi.org/10.17188/1705275
The Materials Project. 2020. "Materials Data on Ti4O3 by Materials Project". United States. doi:https://doi.org/10.17188/1705275. https://www.osti.gov/servlets/purl/1705275. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705275,
title = {Materials Data on Ti4O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti4O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.13 Å) Ti–O bond lengths. In the second Ti site, Ti is bonded to five O atoms to form a mixture of edge and corner-sharing TiO5 square pyramids. There are four shorter (2.14 Å) and one longer (2.16 Å) Ti–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1705275},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}