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.