Materials Data on H2SeO4 by Materials Project

Abstract

H2SeO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two H2SeO4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent H1+ sites. In the first 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 (1.64 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 (1.58 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom.