Materials Data on VAg(PSe3)2 by Materials Project
AgVP2Se6 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one AgVP2Se6 sheet oriented in the (0, 0, 1) direction. V3+ is bonded to six Se2- atoms to form VSe6 octahedra that share edges with three equivalent AgSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.55–2.62 Å. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share edges with three equivalent VSe6 octahedra. There are a spread of Ag–Se bond distances ranging from 2.87–2.95 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.22 Å) and two 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 V3+, one Ag1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one V3+, one Ag1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one V3+, 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:
- 1281277
- Report Number(s):
- mp-6543
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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