Materials Data on Au2Se4O11 by Materials Project

Abstract

Au2Se4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Au–O bond lengths. In the second Au5+ site, Au5+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Au–O bond lengths. There are two inequivalent Se3+ sites. In the first Se3+ site, Se3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.87 Å. In the second Se3+ site, Se3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.75 Å) and one longer (1.76 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Se3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se3+ atom.