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Title: Materials Data on Cs5Re6S8Cl7 by Materials Project

Abstract

Cs5Re6S8Cl7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to four S2- and five Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.66–3.84 Å. There are a spread of Cs–Cl bond distances ranging from 3.31–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six S2- and four Cl1- atoms. There are three shorter (3.63 Å) and three longer (4.01 Å) Cs–S bond lengths. There are one shorter (3.67 Å) and three longer (3.73 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six S2- and three equivalent Cl1- atoms. There are three shorter (3.66 Å) and three longer (4.00 Å) Cs–S bond lengths. All Cs–Cl bond lengths are 3.66 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.45 Å. In the secondmore » Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a tetrahedral geometry to four Cs1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228296
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; Cs5Re6S8Cl7; Cl-Cs-Re-S
OSTI Identifier:
1663627
DOI:
https://doi.org/10.17188/1663627

Citation Formats

The Materials Project. Materials Data on Cs5Re6S8Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663627.
The Materials Project. Materials Data on Cs5Re6S8Cl7 by Materials Project. United States. doi:https://doi.org/10.17188/1663627
The Materials Project. 2020. "Materials Data on Cs5Re6S8Cl7 by Materials Project". United States. doi:https://doi.org/10.17188/1663627. https://www.osti.gov/servlets/purl/1663627. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1663627,
title = {Materials Data on Cs5Re6S8Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs5Re6S8Cl7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to four S2- and five Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.66–3.84 Å. There are a spread of Cs–Cl bond distances ranging from 3.31–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to six S2- and four Cl1- atoms. There are three shorter (3.63 Å) and three longer (4.01 Å) Cs–S bond lengths. There are one shorter (3.67 Å) and three longer (3.73 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to six S2- and three equivalent Cl1- atoms. There are three shorter (3.66 Å) and three longer (4.00 Å) Cs–S bond lengths. All Cs–Cl bond lengths are 3.66 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.45 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Cl bond length is 2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and three Re3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a tetrahedral geometry to four Cs1+ atoms.},
doi = {10.17188/1663627},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}