Materials Data on Mg2BO4 by Materials Project

Abstract

Mg2BO4 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 a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one B atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one B atom. In the fourth O site, O is bonded to four Mg atoms to form a mixture of edge and corner-sharing OMg4 tetrahedra.