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Title: Materials Data on K2Re3TeC3(SN)3 by Materials Project

Abstract

K2(CN)3Re3TeS3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional and consists of eight Re3TeS3 clusters and one K2(CN)3 framework. In each Re3TeS3 cluster, Re+3.67+ is bonded in a distorted rectangular see-saw-like geometry to one Te2- and three equivalent S2- atoms. The Re–Te bond length is 2.73 Å. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Re+3.67+ atoms. S2- is bonded in a 5-coordinate geometry to three equivalent Re+3.67+ atoms. In the K2(CN)3 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted octahedral geometry to six equivalent N3- atoms. All K–N bond lengths are 2.98 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both K–N bond lengths are 2.92 Å. 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 K1+ and one C+1.33+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1213559
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; K2Re3TeC3(SN)3; C-K-N-Re-S-Te
OSTI Identifier:
1738128
DOI:
https://doi.org/10.17188/1738128

Citation Formats

The Materials Project. Materials Data on K2Re3TeC3(SN)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1738128.
The Materials Project. Materials Data on K2Re3TeC3(SN)3 by Materials Project. United States. doi:https://doi.org/10.17188/1738128
The Materials Project. 2019. "Materials Data on K2Re3TeC3(SN)3 by Materials Project". United States. doi:https://doi.org/10.17188/1738128. https://www.osti.gov/servlets/purl/1738128. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1738128,
title = {Materials Data on K2Re3TeC3(SN)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2(CN)3Re3TeS3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional and consists of eight Re3TeS3 clusters and one K2(CN)3 framework. In each Re3TeS3 cluster, Re+3.67+ is bonded in a distorted rectangular see-saw-like geometry to one Te2- and three equivalent S2- atoms. The Re–Te bond length is 2.73 Å. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Re+3.67+ atoms. S2- is bonded in a 5-coordinate geometry to three equivalent Re+3.67+ atoms. In the K2(CN)3 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted octahedral geometry to six equivalent N3- atoms. All K–N bond lengths are 2.98 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both K–N bond lengths are 2.92 Å. 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 K1+ and one C+1.33+ atom.},
doi = {10.17188/1738128},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}