Materials Data on In2Se3 by Materials Project

In2Se3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three In2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form distorted corner-sharing InSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.76 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.70 Å) and three longer (3.42 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one In3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six In3+ atoms.