Materials Data on CdInGaS4 by Materials Project

Abstract

CdInGaS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one CdInGaS4 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent InS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and corners with six equivalent CdS4 tetrahedra. There are one shorter (2.52 Å) and three longer (2.57 Å) Cd–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.56 Å) In–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with six equivalent GaS4 tetrahedra. There are one shorter (2.09 Å) and three longer (2.56 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form corner-sharing SCdGa3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third S2- site, S2- is bonded to three equivalent Cd2+ and one In3+ atom to form corner-sharing SCd3In tetrahedra. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Ga3+ atom.