Materials Data on MnSeO3 by Materials Project

Abstract

MnSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mn–O bond distances ranging from 2.14–2.48 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mn–O bond distances ranging from 2.13–2.41 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Se4+ atom.