Materials Data on Mg3(SO5)2 by Materials Project

Abstract

Mg3(SO5)2 crystallizes in the tetragonal P4_32_12 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 two equivalent MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and faces with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Mg–O bond distances ranging from 2.02–2.25 Å. 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 33–45°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Mg atoms. In the second O site, O is bonded in a 3-coordinate geometry to two Mg and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Mg and one S atom.