Materials Data on CdAg2SnS4 by Materials Project

Abstract

Ag2CdSnS4 is Stannite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four AgS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.49–2.62 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four AgS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.69 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, and corners with eight AgS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.49–2.63 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, and corners with eight AgS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.41–2.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two equivalent Sn4+ atoms to form corner-sharing SAg2Sn2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ag1+, one Cd2+, and one Sn4+ atom to form corner-sharing SCdAg2Sn tetrahedra. In the third S2- site, S2- is bonded to two Ag1+ and two equivalent Cd2+ atoms to form corner-sharing SCd2Ag2 tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Ag1+, one Cd2+, and one Sn4+ atom to form corner-sharing SCdAg2Sn tetrahedra.