U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- 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 = {2020},
month = {5}
}