Materials Data on H4SeO5 by Materials Project

Abstract

H4SeO5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two H4SeO5 sheets oriented in the (1, 0, 0) direction. there are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom.