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Title: Materials Data on K2(ReS2)3 by Materials Project

Abstract

K2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.53 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.48 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.09–3.61 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.49 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.50 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spreadmore » of Re–S bond distances ranging from 2.40–2.51 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Re+3.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Re+3.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three Re+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+ and three Re+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Re+3.33+, and one S2- atom. The S–S bond length is 2.14 Å. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two Re+3.33+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-541638
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; K2(ReS2)3; K-Re-S
OSTI Identifier:
1265198
DOI:
https://doi.org/10.17188/1265198

Citation Formats

The Materials Project. Materials Data on K2(ReS2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1265198.
The Materials Project. Materials Data on K2(ReS2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1265198
The Materials Project. 2020. "Materials Data on K2(ReS2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1265198. https://www.osti.gov/servlets/purl/1265198. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1265198,
title = {Materials Data on K2(ReS2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.53 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.48 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.09–3.61 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.49 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.50 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.51 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Re+3.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Re+3.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two K1+ and three Re+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+ and three Re+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Re+3.33+, and one S2- atom. The S–S bond length is 2.14 Å. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two Re+3.33+ atoms.},
doi = {10.17188/1265198},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}