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Title: Materials Data on Ti2S3 by Materials Project

Abstract

Ti2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Ti–S bond distances ranging from 2.40–2.50 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the third S2- site, S2- is bonded in a square co-planar geometry to four Ti3+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1217192
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; Ti2S3; S-Ti
OSTI Identifier:
1687449
DOI:
https://doi.org/10.17188/1687449

Citation Formats

The Materials Project. Materials Data on Ti2S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687449.
The Materials Project. Materials Data on Ti2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1687449
The Materials Project. 2020. "Materials Data on Ti2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1687449. https://www.osti.gov/servlets/purl/1687449. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1687449,
title = {Materials Data on Ti2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Ti–S bond distances ranging from 2.40–2.50 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Ti–S bond distances ranging from 2.39–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the third S2- site, S2- is bonded in a square co-planar geometry to four Ti3+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.},
doi = {10.17188/1687449},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}