Materials Data on VAg(PS3)2 by Materials Project
AgVP2S6 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one AgVP2S6 sheet oriented in the (0, 0, 1) direction. V3+ is bonded to six S2- atoms to form VS6 octahedra that share an edgeedge with one AgS6 octahedra and edges with two equivalent VS6 octahedra. There are a spread of V–S bond distances ranging from 2.42–2.49 Å. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share an edgeedge with one VS6 octahedra and edges with two equivalent AgS6 octahedra. There are a spread of Ag–S bond distances ranging from 2.74–2.89 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.97–2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent V3+ and one P4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one V3+, 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:
- 1280613
- Report Number(s):
- mp-6462
- Country of Publication:
- United States
- Language:
- English
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