Materials Data on InGaS3 by Materials Project

Abstract

InGaS3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share corners with four equivalent GaS4 tetrahedra, an edgeedge with one GaS4 tetrahedra, and edges with two equivalent InS5 trigonal bipyramids. There are a spread of In–S bond distances ranging from 2.53–2.70 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra, corners with four equivalent InS5 trigonal bipyramids, and an edgeedge with one InS5 trigonal bipyramid. There are a spread of Ga–S bond distances ranging from 2.27–2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one In3+ and two equivalent Ga3+ atoms.