Materials Data on In3Te3Br by Materials Project

Abstract

In3Te3Br crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two In3Te3Br ribbons oriented in the (1, 0, 0) direction. there are three inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.85 Å) and two longer (2.91 Å) In–Te bond lengths. In the second In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) In–Te bond lengths. In the third In+2.33+ site, In+2.33+ is bonded to three Te2- and one Br1- atom to form corner-sharing InTe3Br tetrahedra. There are one shorter (2.84 Å) and two longer (2.87 Å) In–Te bond lengths. The In–Br bond length is 2.54 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three In+2.33+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three In+2.33+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three In+2.33+ atoms. Br1- is bonded in a single-bond geometry to one In+2.33+ atom.