U.S. Department of EnergyOffice of Scientific and Technical Information
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:
- Publication Date:
- Other Number(s):
- mp-555611
- 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; Cs3KRe6C6(S4N3)2; C-Cs-K-N-Re-S
- OSTI Identifier:
- 1268906
- DOI:
- https://doi.org/10.17188/1268906
Citation Formats
The Materials Project. Materials Data on Cs3KRe6C6(S4N3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268906.
The Materials Project. Materials Data on Cs3KRe6C6(S4N3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1268906
The Materials Project. 2020.
"Materials Data on Cs3KRe6C6(S4N3)2 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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}
}