Materials Data on TlC4S4N by Materials Project

doi:10.17188/1746551

Title: Materials Data on TlC4S4N by Materials Project

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Abstract

TlC4NS4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one TlC4NS4 sheet oriented in the (0, 1, 0) direction. Tl1+ is bonded in a 4-coordinate geometry to one C+2.50+ and three S2- atoms. The Tl–C bond length is 2.63 Å. There are a spread of Tl–S bond distances ranging from 3.05–3.20 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted bent 150 degrees geometry to two C+2.50+ atoms. There is one shorter (1.32 Å) and one longer (1.37 Å) C–C bond length. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.28 Å. In the third C+2.50+ site, C+2.50+ is bonded in a 3-coordinate geometry to one Tl1+, one C+2.50+, and one S2- atom. The C–S bond length is 1.76 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one C+2.50+ and one N3- atom. The C–N bond length is 1.47 Å. N3- is bonded in a 2-coordinate geometry to two C+2.50+ and one S2- atom. The N–S bond length is 3.34 Å. There are four inequivalent S2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1189292

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:: 1746551

DOI:: https://doi.org/10.17188/1746551

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                    The Materials Project. Materials Data on TlC4S4N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746551.

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                    The Materials Project. Materials Data on TlC4S4N by Materials Project.  United States.  doi:https://doi.org/10.17188/1746551

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                    The Materials Project. 2020.  
"Materials Data on TlC4S4N by Materials Project".  United States.  doi:https://doi.org/10.17188/1746551.  https://www.osti.gov/servlets/purl/1746551. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1746551,

  title        = {Materials Data on TlC4S4N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlC4NS4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one TlC4NS4 sheet oriented in the (0, 1, 0) direction. Tl1+ is bonded in a 4-coordinate geometry to one C+2.50+ and three S2- atoms. The Tl–C bond length is 2.63 Å. There are a spread of Tl–S bond distances ranging from 3.05–3.20 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted bent 150 degrees geometry to two C+2.50+ atoms. There is one shorter (1.32 Å) and one longer (1.37 Å) C–C bond length. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.28 Å. In the third C+2.50+ site, C+2.50+ is bonded in a 3-coordinate geometry to one Tl1+, one C+2.50+, and one S2- atom. The C–S bond length is 1.76 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one C+2.50+ and one N3- atom. The C–N bond length is 1.47 Å. N3- is bonded in a 2-coordinate geometry to two C+2.50+ and one S2- atom. The N–S bond length is 3.34 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one C+2.50+ and one S2- atom. The S–S bond length is 2.00 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl1+ and one S2- atom. The S–S bond length is 1.97 Å. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two S2- atoms. The S–S bond length is 2.23 Å. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and two S2- atoms.},

  doi          = {10.17188/1746551},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1746551

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