Materials Data on InGaCoS4 by Materials Project

Abstract

CoGaInS4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one CoGaInS4 sheet oriented in the (0, 0, 1) direction. Co2+ is bonded to six S2- atoms to form distorted CoS6 octahedra that share corners with three equivalent GaS4 tetrahedra, corners with three equivalent InS4 trigonal pyramids, and edges with six equivalent CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.37–2.40 Å. In3+ is bonded to four S2- atoms to form distorted InS4 trigonal pyramids that share corners with three equivalent CoS6 octahedra and corners with six equivalent InS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. There are one shorter (2.48 Å) and three longer (2.49 Å) In–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent CoS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ga–S bond distances ranging from 2.27–2.37 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the third S2- site, S2- is bonded to three equivalent Co2+ and one Ga3+ atom to form SGaCo3 tetrahedra that share corners with nine SGaCo3 tetrahedra and edges with three equivalent SInCo3 tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Co2+ and one In3+ atom to form a mixture of edge and corner-sharing SInCo3 tetrahedra.