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Title: Materials Data on CsIn5S8 by Materials Project

Abstract

CsIn5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–4.09 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.63 Å) and four longer (2.68 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of In–S bond distances ranging from 2.50–3.09 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of In–S bond distances ranging from 2.61–2.82 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and threemore » equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three In3+ atoms. In the third S2- site, S2- is bonded to one Cs1+ and four In3+ atoms to form a mixture of distorted corner and edge-sharing SCsIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five In3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-22007
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; CsIn5S8; Cs-In-S
OSTI Identifier:
1197282
DOI:
https://doi.org/10.17188/1197282

Citation Formats

The Materials Project. Materials Data on CsIn5S8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197282.
The Materials Project. Materials Data on CsIn5S8 by Materials Project. United States. doi:https://doi.org/10.17188/1197282
The Materials Project. 2020. "Materials Data on CsIn5S8 by Materials Project". United States. doi:https://doi.org/10.17188/1197282. https://www.osti.gov/servlets/purl/1197282. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1197282,
title = {Materials Data on CsIn5S8 by Materials Project},
author = {The Materials Project},
abstractNote = {CsIn5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–4.09 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.63 Å) and four longer (2.68 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of In–S bond distances ranging from 2.50–3.09 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of In–S bond distances ranging from 2.61–2.82 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three In3+ atoms. In the third S2- site, S2- is bonded to one Cs1+ and four In3+ atoms to form a mixture of distorted corner and edge-sharing SCsIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five In3+ atoms.},
doi = {10.17188/1197282},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}