Materials Data on Mn2Se3(NO6)2 by Materials Project

Abstract

Mn2(SeO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Mn2(SeO4)3 framework. In the Mn2(SeO4)3 framework, there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.06 Å) Mn–O bond lengths. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.06 Å) Mn–O bond lengths. Se is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one Se atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one Se atom. In the third O2- site, O2- is bonded in a linear geometry to one Mn7+ and one Se atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se atom.