Materials Data on H2SeO4 by Materials Project

Abstract

H2SeO4 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two H2SeO4 sheets oriented in the (0, 0, 1) direction. there are four 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 (1.01 Å) and one longer (1.69 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 (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.74 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 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 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. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se6+ atom.