Materials Data on MgSO6 by Materials Project
MgSO4O2 is Low Tridymite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one MgSO4 framework. In the MgSO4 framework, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with four SO4 tetrahedra. There is one shorter (1.95 Å) and three longer (1.96 Å) Mg–O bond length. In the second Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.94–1.97 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 MgO4 tetrahedra. All S–O bond lengths are 1.48 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four MgO4 tetrahedra. All S–O bond lengths are 1.48 Å. 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 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 linear geometry to one Mg and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the seventh O site, O is bonded in a linear geometry to one Mg and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom.