Materials Data on Tl3B3S10 by Materials Project

doi:10.17188/1192714

Title: Materials Data on Tl3B3S10 by Materials Project

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Abstract

Tl3B3S10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of Tl–S bond distances ranging from 3.22–3.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S+1.20- atoms. There are a spread of Tl–S bond distances ranging from 3.18–3.47 Å. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eleven S+1.20- atoms. There are a spread of Tl–S bond distances ranging from 3.18–4.04 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S+1.20- atoms to form corner-sharing BS4 tetrahedra. All B–S bond lengths are 1.92 Å. In the second B3+ site, B3+ is bonded to four S+1.20- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.94 Å) B–S bond length. In the third B3+ site, B3+ is bonded to four S+1.20- atoms to form corner-sharing BS4 tetrahedra. There is one shorter (1.91 Å) and three longer (1.92 Å) B–S bond length. There are ten inequivalent S+1.20- sites.more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-17823

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; Tl3B3S10; B-S-Tl

OSTI Identifier:: 1192714

DOI:: https://doi.org/10.17188/1192714

Citation Formats


                    The Materials Project. Materials Data on Tl3B3S10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192714.

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                    The Materials Project. Materials Data on Tl3B3S10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192714

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                    The Materials Project. 2020.  
"Materials Data on Tl3B3S10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192714.  https://www.osti.gov/servlets/purl/1192714. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1192714,

  title        = {Materials Data on Tl3B3S10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl3B3S10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of Tl–S bond distances ranging from 3.22–3.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S+1.20- atoms. There are a spread of Tl–S bond distances ranging from 3.18–3.47 Å. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eleven S+1.20- atoms. There are a spread of Tl–S bond distances ranging from 3.18–4.04 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S+1.20- atoms to form corner-sharing BS4 tetrahedra. All B–S bond lengths are 1.92 Å. In the second B3+ site, B3+ is bonded to four S+1.20- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.94 Å) B–S bond length. In the third B3+ site, B3+ is bonded to four S+1.20- atoms to form corner-sharing BS4 tetrahedra. There is one shorter (1.91 Å) and three longer (1.92 Å) B–S bond length. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a water-like geometry to four Tl1+ and two B3+ atoms. In the second S+1.20- site, S+1.20- is bonded in a distorted water-like geometry to two Tl1+ and two B3+ atoms. In the third S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the fourth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two Tl1+ and one B3+ atom. In the fifth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom. In the sixth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom. In the seventh S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the eighth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the ninth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to four Tl1+ and one B3+ atom. In the tenth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom.},

  doi          = {10.17188/1192714},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192714

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