Materials Data on AuSeClO3 by Materials Project

Abstract

AuSeO3Cl crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AuSeO3Cl sheet oriented in the (1, 0, 0) direction. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Au–O bond distances ranging from 2.02–2.07 Å. The Au–Cl bond length is 2.29 Å. In the second Au3+ site, Au3+ 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. In the third Au3+ site, Au3+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Au–O bond lengths are 2.02 Å. Both Au–Cl bond lengths are 2.31 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.75 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom.