Materials Data on MnSeO5 by Materials Project

Abstract

MnSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There is two shorter (1.85 Å) and four longer (2.04 Å) Mn–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. All Se–O bond lengths are 1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mn4+ atoms.