Materials Data on MgSeO5 by Materials Project

Abstract

MgSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.66 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Mg atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Se atom.