Materials Data on Cs2AgAsS4 by Materials Project
Cs2AgAsS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–3.98 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.75 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent AsS4 tetrahedra, an edgeedge with one AgS4 tetrahedra, and an edgeedge with one AsS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.50–2.91 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of As–S bond distances ranging from 2.17–2.22 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one As5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one As5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one As5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, two equivalent Ag1+, and one As5+ 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:
- 1272191
- Report Number(s):
- mp-561622
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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