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Title: Materials Data on Cs2SnS14 by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-505141
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs2SnS14; Cs-S-Sn
OSTI Identifier:
1262296
DOI:
https://doi.org/10.17188/1262296

Citation Formats

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