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Title: Materials Data on TlC4S4N by Materials Project

Abstract

CTlC3NS4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and two TlC3NS4 ribbons oriented in the (1, 0, 0) direction. In each TlC3NS4 ribbon, Tl1+ is bonded in a distorted single-bond geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.44–3.50 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.44 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.86 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.35 Å. The C–S bond length is 1.62 Å. N3- is bonded in a linear geometry to two C+2.50+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+, one C+2.50+, and one S2- atom. The S–S bond length is 2.58 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometrymore » to one Tl1+ and three S2- atoms. There are one shorter (1.85 Å) and one longer (2.41 Å) S–S bond lengths. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one C+2.50+ and two S2- atoms. The S–S bond length is 2.43 Å. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two S2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1179159
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; TlC4S4N; C-N-S-Tl
OSTI Identifier:
1663536
DOI:
https://doi.org/10.17188/1663536

Citation Formats

The Materials Project. Materials Data on TlC4S4N by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663536.
The Materials Project. Materials Data on TlC4S4N by Materials Project. United States. doi:https://doi.org/10.17188/1663536
The Materials Project. 2019. "Materials Data on TlC4S4N by Materials Project". United States. doi:https://doi.org/10.17188/1663536. https://www.osti.gov/servlets/purl/1663536. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1663536,
title = {Materials Data on TlC4S4N by Materials Project},
author = {The Materials Project},
abstractNote = {CTlC3NS4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and two TlC3NS4 ribbons oriented in the (1, 0, 0) direction. In each TlC3NS4 ribbon, Tl1+ is bonded in a distorted single-bond geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.44–3.50 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.44 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.86 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.35 Å. The C–S bond length is 1.62 Å. N3- is bonded in a linear geometry to two C+2.50+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+, one C+2.50+, and one S2- atom. The S–S bond length is 2.58 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+ and three S2- atoms. There are one shorter (1.85 Å) and one longer (2.41 Å) S–S bond lengths. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one C+2.50+ and two S2- atoms. The S–S bond length is 2.43 Å. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two S2- atoms.},
doi = {10.17188/1663536},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}