Materials Data on AlInSe3 by Materials Project

Abstract

InAlSe3 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 AlSe4 tetrahedra, an edgeedge with one AlSe4 tetrahedra, and edges with two equivalent InSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.65–2.89 Å. Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with two equivalent AlSe4 tetrahedra, corners with four equivalent InSe5 trigonal bipyramids, and an edgeedge with one InSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.40–2.45 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 Al3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two equivalent Al3+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Al3+ atom.