U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3GaSe3 by Materials Project
Abstract
K3GaSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.72 Å. In the second 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 3.36–3.96 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.63 Å. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.52 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom.
- Publication Date:
- Other Number(s):
- mp-541687
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Ga-K-Se; K3GaSe3
- OSTI Identifier:
- 1265219
- DOI:
- https://doi.org/10.17188/1265219
Citation Formats
Materials Data on K3GaSe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1265219.
Materials Data on K3GaSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1265219
2020.
"Materials Data on K3GaSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1265219. https://www.osti.gov/servlets/purl/1265219. Pub date:Sat May 02 20:00:00 EDT 2020
@article{osti_1265219,
title = {Materials Data on K3GaSe3 by Materials Project},
abstractNote = {K3GaSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.72 Å. In the second 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 3.36–3.96 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.63 Å. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.52 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Ga3+ atom.},
doi = {10.17188/1265219},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}