Materials Data on TlS by Materials Project

doi:10.17188/1271794

Title: Materials Data on TlS by Materials Project

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Abstract

TlS crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S1- atoms. There are a spread of Tl–S bond distances ranging from 3.22–3.59 Å. In the second Tl1+ site, Tl1+ is bonded to four S1- atoms to form TlS4 tetrahedra that share corners with three equivalent TlS7 pentagonal bipyramids, corners with four TlS4 tetrahedra, and edges with two equivalent TlS7 pentagonal bipyramids. There are a spread of Tl–S bond distances ranging from 2.56–2.63 Å. In the third Tl1+ site, Tl1+ is bonded to seven S1- atoms to form distorted TlS7 pentagonal bipyramids that share corners with six equivalent TlS7 pentagonal bipyramids, corners with four TlS4 tetrahedra, and edges with five TlS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 3.27–3.60 Å. In the fourth Tl1+ site, Tl1+ is bonded to four S1- atoms to form TlS4 tetrahedra that share a cornercorner with one TlS7 pentagonal bipyramid, corners with four TlS4 tetrahedra, and edges with three equivalent TlS7 pentagonal bipyramids. There are a spread of Tl–S bond distances ranging from 2.54–2.61 Å. There are five inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-561066

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; TlS; S-Tl

OSTI Identifier:: 1271794

DOI:: https://doi.org/10.17188/1271794

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                    The Materials Project. Materials Data on TlS by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271794.

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                    The Materials Project. Materials Data on TlS by Materials Project.  United States.  doi:https://doi.org/10.17188/1271794

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                    The Materials Project. 2020.  
"Materials Data on TlS by Materials Project".  United States.  doi:https://doi.org/10.17188/1271794.  https://www.osti.gov/servlets/purl/1271794. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1271794,

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

  author       = {The Materials Project},

  abstractNote = {TlS crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S1- atoms. There are a spread of Tl–S bond distances ranging from 3.22–3.59 Å. In the second Tl1+ site, Tl1+ is bonded to four S1- atoms to form TlS4 tetrahedra that share corners with three equivalent TlS7 pentagonal bipyramids, corners with four TlS4 tetrahedra, and edges with two equivalent TlS7 pentagonal bipyramids. There are a spread of Tl–S bond distances ranging from 2.56–2.63 Å. In the third Tl1+ site, Tl1+ is bonded to seven S1- atoms to form distorted TlS7 pentagonal bipyramids that share corners with six equivalent TlS7 pentagonal bipyramids, corners with four TlS4 tetrahedra, and edges with five TlS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 3.27–3.60 Å. In the fourth Tl1+ site, Tl1+ is bonded to four S1- atoms to form TlS4 tetrahedra that share a cornercorner with one TlS7 pentagonal bipyramid, corners with four TlS4 tetrahedra, and edges with three equivalent TlS7 pentagonal bipyramids. There are a spread of Tl–S bond distances ranging from 2.54–2.61 Å. There are five inequivalent S1- sites. In the first S1- site, S1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the second S1- site, S1- is bonded in a 5-coordinate geometry to five Tl1+ atoms. In the third S1- site, S1- is bonded in a 2-coordinate geometry to six Tl1+ atoms. In the fourth S1- site, S1- is bonded in a distorted water-like geometry to six Tl1+ atoms. In the fifth S1- site, S1- is bonded in a 5-coordinate geometry to five Tl1+ atoms.},

  doi          = {10.17188/1271794},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271794

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