Materials Data on Tl2SiS3 by Materials Project

doi:10.17188/1307953

Title: Materials Data on Tl2SiS3 by Materials Project

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Abstract

Tl2SiS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.04–3.69 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.98 Å. Si4+ is bonded to four S2- atoms to form edge-sharing SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.10–2.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to five Tl1+ and two equivalent Si4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-8190

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; Tl2SiS3; S-Si-Tl

OSTI Identifier:: 1307953

DOI:: https://doi.org/10.17188/1307953

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                    The Materials Project. Materials Data on Tl2SiS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1307953.

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                    The Materials Project. Materials Data on Tl2SiS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1307953

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                    The Materials Project. 2020.  
"Materials Data on Tl2SiS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1307953.  https://www.osti.gov/servlets/purl/1307953. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1307953,

  title        = {Materials Data on Tl2SiS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl2SiS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.04–3.69 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.98 Å. Si4+ is bonded to four S2- atoms to form edge-sharing SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.10–2.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to five Tl1+ and two equivalent Si4+ atoms.},

  doi          = {10.17188/1307953},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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