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Title: Materials Data on Ti3S4 by Materials Project

Abstract

Ti3S4 is Cyanogen Chloride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is one-dimensional and consists of one hydrogen disulfide molecule; one TiS cluster; and one Ti2S ribbon oriented in the (0, 0, 1) direction. In the TiS cluster, Ti+2.67+ is bonded in a single-bond geometry to one S2- atom. The Ti–S bond length is 2.10 Å. S2- is bonded in a single-bond geometry to one Ti+2.67+ atom. In the Ti2S ribbon, there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded in a distorted single-bond geometry to one Ti+2.67+ and one S2- atom. The Ti–Ti bond length is 1.94 Å. The Ti–S bond length is 2.26 Å. In the second Ti+2.67+ site, Ti+2.67+ is bonded in a distorted linear geometry to one Ti+2.67+ and one S2- atom. The Ti–S bond length is 2.26 Å. S2- is bonded in a linear geometry to two Ti+2.67+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1101100
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; Ti3S4; S-Ti
OSTI Identifier:
1689733
DOI:
https://doi.org/10.17188/1689733

Citation Formats

The Materials Project. Materials Data on Ti3S4 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1689733.
The Materials Project. Materials Data on Ti3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1689733
The Materials Project. 2018. "Materials Data on Ti3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1689733. https://www.osti.gov/servlets/purl/1689733. Pub date:Mon Jul 16 00:00:00 EDT 2018
@article{osti_1689733,
title = {Materials Data on Ti3S4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3S4 is Cyanogen Chloride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is one-dimensional and consists of one hydrogen disulfide molecule; one TiS cluster; and one Ti2S ribbon oriented in the (0, 0, 1) direction. In the TiS cluster, Ti+2.67+ is bonded in a single-bond geometry to one S2- atom. The Ti–S bond length is 2.10 Å. S2- is bonded in a single-bond geometry to one Ti+2.67+ atom. In the Ti2S ribbon, there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded in a distorted single-bond geometry to one Ti+2.67+ and one S2- atom. The Ti–Ti bond length is 1.94 Å. The Ti–S bond length is 2.26 Å. In the second Ti+2.67+ site, Ti+2.67+ is bonded in a distorted linear geometry to one Ti+2.67+ and one S2- atom. The Ti–S bond length is 2.26 Å. S2- is bonded in a linear geometry to two Ti+2.67+ atoms.},
doi = {10.17188/1689733},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}