Materials Data on B2S2O9 by Materials Project

Abstract

B2S2O9 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one B2S2O9 sheet oriented in the (0, 0, 1) direction. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.39–1.53 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.41–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms.