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Title: Materials Data on TiSCl by Materials Project

Abstract

TiSCl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TiSCl sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing TiS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.42 Å) and two longer (2.44 Å) Ti–S bond lengths. Both Ti–Cl bond lengths are 2.46 Å. S2- is bonded in a rectangular see-saw-like geometry to four equivalent Ti3+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.

Publication Date:
Other Number(s):
mp-1013900
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; TiSCl; Cl-S-Ti
OSTI Identifier:
1330433
DOI:
10.17188/1330433

Citation Formats

The Materials Project. Materials Data on TiSCl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1330433.
The Materials Project. Materials Data on TiSCl by Materials Project. United States. doi:10.17188/1330433.
The Materials Project. 2020. "Materials Data on TiSCl by Materials Project". United States. doi:10.17188/1330433. https://www.osti.gov/servlets/purl/1330433. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1330433,
title = {Materials Data on TiSCl by Materials Project},
author = {The Materials Project},
abstractNote = {TiSCl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TiSCl sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing TiS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.42 Å) and two longer (2.44 Å) Ti–S bond lengths. Both Ti–Cl bond lengths are 2.46 Å. S2- is bonded in a rectangular see-saw-like geometry to four equivalent Ti3+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.},
doi = {10.17188/1330433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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