U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- 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 = {Fri Jan 11 00:00:00 EST 2019},
month = {Fri Jan 11 00:00:00 EST 2019}
}