Materials Data on In4Se3 by Materials Project

Abstract

In4Se3 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two In4Se3 sheets oriented in the (0, 1, 0) direction. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to five Se2- atoms to form distorted edge-sharing InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 3.01–3.47 Å. In the second In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.68 Å) and one longer (2.75 Å) In–Se bond lengths. In the third In+1.50+ site, In+1.50+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both In–Se bond lengths are 2.84 Å. In the fourth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.74 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+1.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+1.50+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+1.50+ atoms.