U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2(ReSe2)3 by Materials Project
Abstract
K2(ReSe2)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 Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.65 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.62 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.21–3.73 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.62 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spreadmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-541060
- 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(ReSe2)3; K-Re-Se
- OSTI Identifier:
- 1264935
- DOI:
- https://doi.org/10.17188/1264935
Citation Formats
The Materials Project. Materials Data on K2(ReSe2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264935.
The Materials Project. Materials Data on K2(ReSe2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1264935
The Materials Project. 2020.
"Materials Data on K2(ReSe2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1264935. https://www.osti.gov/servlets/purl/1264935. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1264935,
title = {Materials Data on K2(ReSe2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2(ReSe2)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 Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.65 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.62 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.21–3.73 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.62 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and three Re+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+ and three Re+3.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+ and three Re+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Re+3.33+, and one Se2- atom. The Se–Se bond length is 2.47 Å. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Re+3.33+ atoms.},
doi = {10.17188/1264935},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}