Materials Data on InGaSe3 by Materials Project

Abstract

InGaSe3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. In3+ is bonded to five Se2- atoms to form InSe5 trigonal bipyramids that share corners with four equivalent GaSe4 tetrahedra, an edgeedge with one GaSe4 tetrahedra, and edges with two equivalent InSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–2.88 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra, corners with four equivalent InSe5 trigonal bipyramids, and an edgeedge with one InSe5 trigonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.41–2.48 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two equivalent Ga3+ atoms.