Materials Data on CrAg(PSe3)2 by Materials Project
CrAg(PSe3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CrAg(PSe3)2 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share edges with three equivalent AgSe6 octahedra. There are two shorter (2.56 Å) and four longer (2.57 Å) Cr–Se bond lengths. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share edges with three equivalent CrSe6 octahedra. There are four shorter (2.88 Å) and two longer (2.89 Å) Ag–Se bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.23 Å) and one longer (2.24 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 Cr3+, one Ag1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1664216
- Report Number(s):
- mp-1226281
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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