Materials Data on MgSO11 by Materials Project

Abstract

MgSO9O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four oxygen molecules and two MgSO9 ribbons oriented in the (1, 0, 0) direction. In each MgSO9 ribbon, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.60 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.37 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Mg and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom.