Materials Data on MgSO4 by Materials Project

Abstract

MgSO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MgSO4 sheets oriented in the (0, 1, 0) direction. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mg–O bond distances ranging from 2.03–2.25 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom.