Materials Data on Cd2GaAgS4 by Materials Project

Abstract

AgCd2GaS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with eight equivalent CdS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.60 Å) Ag–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent GaS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.58 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent CdS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SCd2GaAg tetrahedra. In the second S2- site, S2- is bonded to one Ag1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SCd2GaAg tetrahedra. In the third S2- site, S2- is bonded to one Ag1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SCd2GaAg tetrahedra.