Materials Data on MgH12(SO6)2 by Materials Project

Abstract

MgO6(H2)2(H2O)4(SO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dihydrogen molecules, two sulfur monoxide molecules, four water molecules, and one MgO6 cluster. In the MgO6 cluster, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Mg–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Mg2+ and one O2- atom. The O–O bond length is 1.40 Å. In the second O2- site, O2- is bonded in a water-like geometry to two O2- atoms. The O–O bond length is 1.36 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mg2+ and one O2- atom.