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Title: Materials Data on Cs3KRe6C6(S4N3)2 by Materials Project

Abstract

Cs3KRe6C6(N3S4)2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to four equivalent N3- and four equivalent S2- atoms. There are two shorter (3.16 Å) and two longer (3.75 Å) Cs–N bond lengths. There are two shorter (3.63 Å) and two longer (3.93 Å) Cs–S bond lengths. K1+ is bonded in a distorted octahedral geometry to six equivalent N3- atoms. All K–N bond lengths are 2.99 Å. Re+3.67+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C+1.33+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three equivalent Re+3.67+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555611
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; Cs3KRe6C6(S4N3)2; C-Cs-K-N-Re-S
OSTI Identifier:
1268906
DOI:
10.17188/1268906

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs3KRe6C6(S4N3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268906.
Persson, Kristin, & Project, Materials. Materials Data on Cs3KRe6C6(S4N3)2 by Materials Project. United States. doi:10.17188/1268906.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs3KRe6C6(S4N3)2 by Materials Project". United States. doi:10.17188/1268906. https://www.osti.gov/servlets/purl/1268906. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268906,
title = {Materials Data on Cs3KRe6C6(S4N3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs3KRe6C6(N3S4)2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to four equivalent N3- and four equivalent S2- atoms. There are two shorter (3.16 Å) and two longer (3.75 Å) Cs–N bond lengths. There are two shorter (3.63 Å) and two longer (3.93 Å) Cs–S bond lengths. K1+ is bonded in a distorted octahedral geometry to six equivalent N3- atoms. All K–N bond lengths are 2.99 Å. Re+3.67+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C+1.33+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three equivalent Re+3.67+ atoms.},
doi = {10.17188/1268906},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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