Materials Data on CdAg2GeS4 by Materials Project

Abstract

Ag2CdGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 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 equivalent AgS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.58–2.64 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.55–2.60 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.59 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight AgS4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.26 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdAg2Ge tetrahedra. In the second S2- site, S2- is bonded to two Ag1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdAg2Ge tetrahedra. In the third S2- site, S2- is bonded to two Ag1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdAg2Ge tetrahedra. In the fourth S2- site, S2- is bonded to two Ag1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdAg2Ge tetrahedra.