U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlAg(PSe3)2 by Materials Project
Abstract
AgAl(PSe3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one AgAl(PSe3)2 sheet oriented in the (0, 0, 1) direction. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share edges with three equivalent AlSe6 octahedra. There are two shorter (2.91 Å) and four longer (2.92 Å) Ag–Se bond lengths. Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share edges with three equivalent AgSe6 octahedra. All Al–Se bond lengths are 2.60 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.24 Å) and one longer (2.25 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Al3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Al3+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Al3+, and one P4+ atom.
- Publication Date:
- Other Number(s):
- mp-1228964
- 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; Ag-Al-P-Se; AlAg(PSe3)2; crystal structure
- OSTI Identifier:
- 1678622
- DOI:
- https://doi.org/10.17188/1678622
Citation Formats
Materials Data on AlAg(PSe3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1678622.
Materials Data on AlAg(PSe3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1678622
2020.
"Materials Data on AlAg(PSe3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1678622. https://www.osti.gov/servlets/purl/1678622. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1678622,
title = {Materials Data on AlAg(PSe3)2 by Materials Project},
abstractNote = {AgAl(PSe3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one AgAl(PSe3)2 sheet oriented in the (0, 0, 1) direction. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share edges with three equivalent AlSe6 octahedra. There are two shorter (2.91 Å) and four longer (2.92 Å) Ag–Se bond lengths. Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share edges with three equivalent AgSe6 octahedra. All Al–Se bond lengths are 2.60 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.24 Å) and one longer (2.25 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Al3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Al3+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Al3+, and one P4+ atom.},
doi = {10.17188/1678622},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}