Materials Data on AuSeBr by Materials Project

Abstract

AuSeBr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a distorted square co-planar geometry to four equivalent Se2- atoms. There are two shorter (2.54 Å) and two longer (2.55 Å) Au–Se bond lengths. In the second Au3+ site, Au3+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Au–Se bond lengths are 2.50 Å. Both Au–Br bond lengths are 2.52 Å. Se2- is bonded in a 5-coordinate geometry to three Au3+ and two equivalent Br1- atoms. There are one shorter (3.61 Å) and one longer (3.69 Å) Se–Br bond lengths. Br1- is bonded in a distorted single-bond geometry to one Au3+ and two equivalent Se2- atoms.