Materials Data on H2SO5 by Materials Project
H2SO5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two H2SO5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted water-like geometry to one S and one O atom. The O–O bond length is 1.47 Å. In the fourth O site, O is bonded in a water-like geometry to one H and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two H and one O atom.