Materials Data on Cs2SnS14 by Materials Project

doi:10.17188/1262296

Title: Materials Data on Cs2SnS14 by Materials Project

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Abstract

Cs2SnS14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+0.29- atoms. There are a spread of Cs–S bond distances ranging from 3.71–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to thirteen S+0.29- atoms. There are a spread of Cs–S bond distances ranging from 3.67–4.21 Å. Sn2+ is bonded in an octahedral geometry to six S+0.29- atoms. There are a spread of Sn–S bond distances ranging from 2.64–2.66 Å. There are fourteen inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.04 Å. In the second S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to one Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.06 Å. In the third S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to two Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.06 Å. In the fourth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-29

Other Number(s):: mp-505141

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; Cs2SnS14; Cs-S-Sn

OSTI Identifier:: 1262296

DOI:: https://doi.org/10.17188/1262296

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                    The Materials Project. Materials Data on Cs2SnS14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262296.

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                    The Materials Project. Materials Data on Cs2SnS14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262296

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                    The Materials Project. 2020.  
"Materials Data on Cs2SnS14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262296.  https://www.osti.gov/servlets/purl/1262296. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1262296,

  title        = {Materials Data on Cs2SnS14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2SnS14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+0.29- atoms. There are a spread of Cs–S bond distances ranging from 3.71–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to thirteen S+0.29- atoms. There are a spread of Cs–S bond distances ranging from 3.67–4.21 Å. Sn2+ is bonded in an octahedral geometry to six S+0.29- atoms. There are a spread of Sn–S bond distances ranging from 2.64–2.66 Å. There are fourteen inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.04 Å. In the second S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to one Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.06 Å. In the third S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to two Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.06 Å. In the fourth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two S+0.29- atoms. The S–S bond length is 2.08 Å. In the fifth S+0.29- site, S+0.29- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.04 Å. In the sixth S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.29- atoms. The S–S bond length is 2.06 Å. In the seventh S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one Cs1+ and two S+0.29- atoms. The S–S bond length is 2.07 Å. In the eighth S+0.29- site, S+0.29- is bonded in a 3-coordinate geometry to one Cs1+ and two S+0.29- atoms. The S–S bond length is 2.07 Å. In the ninth S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to two Cs1+, one Sn2+, and one S+0.29- atom. In the tenth S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. The S–S bond length is 2.08 Å. In the eleventh S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to two Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.05 Å. In the twelfth S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.29- atoms. The S–S bond length is 2.08 Å. In the thirteenth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two Cs1+ and two S+0.29- atoms. In the fourteenth S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to one Cs1+ and two S+0.29- atoms.},

  doi          = {10.17188/1262296},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1262296

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