U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3BiSe3 by Materials Project
Abstract
K3BiSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are three shorter (3.32 Å) and three longer (3.52 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are three shorter (3.56 Å) and three longer (3.57 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are three shorter (3.32 Å) and three longer (3.53 Å) K–Se bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 2.70 Å. Se2- is bonded to six K1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing SeK6Bi pentagonalmore »
- Publication Date:
- Other Number(s):
- mp-28980
- 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; Bi-K-Se; K3BiSe3; crystal structure
- OSTI Identifier:
- 1203036
- DOI:
- https://doi.org/10.17188/1203036
Citation Formats
Materials Data on K3BiSe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203036.
Materials Data on K3BiSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1203036
2020.
"Materials Data on K3BiSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1203036. https://www.osti.gov/servlets/purl/1203036. Pub date:Sat May 09 04:00:00 UTC 2020
@article{osti_1203036,
title = {Materials Data on K3BiSe3 by Materials Project},
abstractNote = {K3BiSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are three shorter (3.32 Å) and three longer (3.52 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are three shorter (3.56 Å) and three longer (3.57 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are three shorter (3.32 Å) and three longer (3.53 Å) K–Se bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 2.70 Å. Se2- is bonded to six K1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing SeK6Bi pentagonal bipyramids.},
doi = {10.17188/1203036},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}