Materials Data on Mg3B2SO14 by Materials Project

Abstract

Mg3B2SO14 crystallizes in the orthorhombic Pnma 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 four equivalent MgO6 octahedra, corners with two equivalent BO4 tetrahedra, and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mg–O bond distances ranging from 1.99–2.13 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one SO4 tetrahedra, corners with three equivalent BO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of B–O bond distances ranging from 1.42–1.45 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–51°. 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 bent 120 degrees geometry to one Mg and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the fourth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the seventh O site, O is bonded in a bent 120 degrees 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 B atom. In the ninth O site, O is bonded in a linear geometry to one Mg and one S atom.