Materials Data on ScAg(PSe3)2 by Materials Project
ScAg(PSe3)2 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two ScAg(PSe3)2 sheets oriented in the (0, 0, 1) direction. Sc3+ is bonded to six equivalent Se2- atoms to form ScSe6 octahedra that share edges with three equivalent AgSe6 octahedra. All Sc–Se bond lengths are 2.73 Å. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share edges with three equivalent ScSe6 octahedra. All Ag–Se bond lengths are 2.95 Å. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2- is bonded in a 3-coordinate geometry to one Sc3+, one Ag1+, and one P4+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1189556
- Report Number(s):
- mp-13383
- Country of Publication:
- United States
- Language:
- English
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