Materials Data on In5Se5Br by Materials Project

Abstract

In5Se5Br crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.84 Å. In the second In+2.20+ site, In+2.20+ is bonded to four Se2- and two equivalent Br1- atoms to form edge-sharing InSe4Br2 octahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) In–Se bond lengths. Both In–Br bond lengths are 2.99 Å. In the third In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) In–Se bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. All In–Se bond lengths are 2.72 Å. In the fifth In+2.20+ site, In+2.20+ is bonded in a 2-coordinate geometry to six Se2- and one Br1- atom. There are a spread of In–Se bond distances ranging from 3.23–3.48 Å. The In–Br bond length is 3.46 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.20+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to five In+2.20+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.20+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+2.20+ atoms. Br1- is bonded in a distorted L-shaped geometry to three In+2.20+ atoms.