U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KAg3Se2 by Materials Project
Abstract
KAg3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to seven Se2- atoms to form a mixture of distorted edge and face-sharing KSe7 pentagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.41–3.72 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.71 Å) and one longer (2.77 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted bent 120 degrees geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.64–3.22 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.63 Å) and two longer (2.77 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent K1+ and six Ag1+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-9782
- 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; KAg3Se2; Ag-K-Se
- OSTI Identifier:
- 1315867
- DOI:
- https://doi.org/10.17188/1315867
Citation Formats
The Materials Project. Materials Data on KAg3Se2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1315867.
The Materials Project. Materials Data on KAg3Se2 by Materials Project. United States. doi:https://doi.org/10.17188/1315867
The Materials Project. 2020.
"Materials Data on KAg3Se2 by Materials Project". United States. doi:https://doi.org/10.17188/1315867. https://www.osti.gov/servlets/purl/1315867. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1315867,
title = {Materials Data on KAg3Se2 by Materials Project},
author = {The Materials Project},
abstractNote = {KAg3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to seven Se2- atoms to form a mixture of distorted edge and face-sharing KSe7 pentagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.41–3.72 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.71 Å) and one longer (2.77 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted bent 120 degrees geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.64–3.22 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.63 Å) and two longer (2.77 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent K1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent K1+ and six Ag1+ atoms.},
doi = {10.17188/1315867},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}