Materials Data on MgSO5 by Materials Project

Abstract

MgSO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mg–O bond distances ranging from 2.02–2.15 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Mg atoms.