Materials Data on Cs4Tc6S13 by Materials Project

doi:10.17188/1276663

Title: Materials Data on Cs4Tc6S13 by Materials Project

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Abstract

Cs4Tc6S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and eleven S2- atoms. The Cs–Cs bond length is 3.99 Å. There are a spread of Cs–S bond distances ranging from 3.41–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one Cs1+ and six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.37–3.69 Å. There are three inequivalent Tc+3.67+ sites. In the first Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form edge-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.40–2.58 Å. In the second Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.38–2.48 Å. In the third Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form edge-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.40–2.46 Å. There are seven inequivalent S2- sites. In the first S2- site, S2-more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-579058

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; Cs4Tc6S13; Cs-S-Tc

OSTI Identifier:: 1276663

DOI:: https://doi.org/10.17188/1276663

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                    The Materials Project. Materials Data on Cs4Tc6S13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276663.

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                    The Materials Project. Materials Data on Cs4Tc6S13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276663

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                    The Materials Project. 2020.  
"Materials Data on Cs4Tc6S13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276663.  https://www.osti.gov/servlets/purl/1276663. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1276663,

  title        = {Materials Data on Cs4Tc6S13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs4Tc6S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and eleven S2- atoms. The Cs–Cs bond length is 3.99 Å. There are a spread of Cs–S bond distances ranging from 3.41–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one Cs1+ and six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.37–3.69 Å. There are three inequivalent Tc+3.67+ sites. In the first Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form edge-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.40–2.58 Å. In the second Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.38–2.48 Å. In the third Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form edge-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.40–2.46 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Cs1+ and three Tc+3.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Tc+3.67+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Tc+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Cs1+ and three Tc+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tc+3.67+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+ and one Tc+3.67+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Tc+3.67+, and one S2- atom. The S–S bond length is 2.13 Å.},

  doi          = {10.17188/1276663},

  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/10.17188/1276663

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