Materials Data on Mg3(SO6)2 by Materials Project

Abstract

Mg3(SO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with three SO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. There are eight 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 bent 150 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one S atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one S atom. In the seventh O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the eighth O site, O is bonded in a single-bond geometry to one Mg atom.