Materials Data on Cs2Ti2S9 by Materials Project

doi:10.17188/1283532

Title: Materials Data on Cs2Ti2S9 by Materials Project

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Abstract

Cs2Ti2S9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to fifteen S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.45–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.60–4.19 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to nine S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.02 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S+1.11- atoms. There are three shorter (3.43 Å) and three longer (3.62 Å) Cs–S bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven S+1.11- atoms to form a mixture of distorted edge and face-sharing TiS7 pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.38–2.72 Å. In the second Ti4+ site, Ti4+ is bonded to seven S+1.11- atoms to form a mixture of distorted edge and face-sharing TiS7 pentagonal bipyramids. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-680170

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; Cs2Ti2S9; Cs-S-Ti

OSTI Identifier:: 1283532

DOI:: https://doi.org/10.17188/1283532

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                    The Materials Project. Materials Data on Cs2Ti2S9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283532.

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                    The Materials Project. Materials Data on Cs2Ti2S9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283532

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                    The Materials Project. 2020.  
"Materials Data on Cs2Ti2S9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283532.  https://www.osti.gov/servlets/purl/1283532. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1283532,

  title        = {Materials Data on Cs2Ti2S9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2Ti2S9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to fifteen S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.45–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.60–4.19 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to nine S+1.11- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.02 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S+1.11- atoms. There are three shorter (3.43 Å) and three longer (3.62 Å) Cs–S bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven S+1.11- atoms to form a mixture of distorted edge and face-sharing TiS7 pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.38–2.72 Å. In the second Ti4+ site, Ti4+ is bonded to seven S+1.11- atoms to form a mixture of distorted edge and face-sharing TiS7 pentagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.40–2.65 Å. There are nine inequivalent S+1.11- sites. In the first S+1.11- site, S+1.11- is bonded in a distorted L-shaped geometry to three Cs1+ and two Ti4+ atoms. In the second S+1.11- site, S+1.11- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the third S+1.11- site, S+1.11- is bonded in a 4-coordinate geometry to two Cs1+, two Ti4+, and one S+1.11- atom. The S–S bond length is 2.07 Å. In the fourth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to three Cs1+ and one Ti4+ atom. In the fifth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to two Cs1+, one Ti4+, and one S+1.11- atom. In the sixth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to two Cs1+ and one Ti4+ atom. In the seventh S+1.11- site, S+1.11- is bonded in a 2-coordinate geometry to one Cs1+ and two Ti4+ atoms. In the eighth S+1.11- site, S+1.11- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the ninth S+1.11- site, S+1.11- is bonded in a 1-coordinate geometry to two Cs1+ and one Ti4+ atom.},

  doi          = {10.17188/1283532},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1283532

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