Materials Data on MnCu(SeO3)2 by Materials Project

Abstract

MnCu(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mn–O bond distances ranging from 2.08–2.45 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Cu–O bond distances ranging from 2.03–2.46 Å. Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Cu1+, and one Se2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Cu1+, and one Se2+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mn7+, one Cu1+, and one Se2+ atom.