Materials Data on CsSnPS4 by Materials Project

doi:10.17188/1695936

Title: Materials Data on CsSnPS4 by Materials Project

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Abstract

CsSnPS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–4.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.47–4.24 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.21 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.22 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1193634

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; CsSnPS4; Cs-P-S-Sn

OSTI Identifier:: 1695936

DOI:: https://doi.org/10.17188/1695936

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                    The Materials Project. Materials Data on CsSnPS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1695936.

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                    The Materials Project. Materials Data on CsSnPS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695936

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                    The Materials Project. 2020.  
"Materials Data on CsSnPS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695936.  https://www.osti.gov/servlets/purl/1695936. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1695936,

  title        = {Materials Data on CsSnPS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsSnPS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–4.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.47–4.24 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.21 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.22 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Cs1+, one Sn2+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Cs1+, two equivalent Sn2+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Cs1+, one Sn2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Cs1+, one Sn2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Cs1+, one Sn2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to three Cs1+, two equivalent Sn2+, and one P5+ atom.},

  doi          = {10.17188/1695936},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1695936

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