Materials Data on In2Se3 by Materials Project

Abstract

In2Se3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with four equivalent InSe5 trigonal bipyramids, and an edgeedge with one InSe5 trigonal bipyramid. There are a spread of In–Se bond distances ranging from 2.60–2.68 Å. In the second In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 trigonal bipyramids that share corners with four equivalent InSe4 tetrahedra, an edgeedge with one InSe4 tetrahedra, and edges with two equivalent InSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.64–2.97 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three In3+ atoms.