Materials Data on VH6SO10 by Materials Project

Abstract

(VH5SO8)2H2O2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule; two water molecules; and one VH5SO8 sheet oriented in the (0, 1, 0) direction. In the VH5SO8 sheet, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.60–2.27 Å. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one V and two H atoms. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two H and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one V and one H atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one V and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one V atom.