Materials Data on NaH4Au(Br2O)2 by Materials Project

Abstract

NaAuH4(OBr2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaAuH4(OBr2)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and three Br1- atoms. There are two shorter (2.43 Å) and two longer (2.55 Å) Na–O bond lengths. There are a spread of Na–Br bond distances ranging from 3.15–3.29 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.47–2.49 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Au3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to one Na1+ and one Au3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Au3+ atom.