Materials Data on Mg2MnN3 by Materials Project

Abstract

Mg2MnN3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N+2.33- atoms to form distorted MgN4 tetrahedra that share corners with five equivalent MnN4 tetrahedra and corners with seven equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.09–2.15 Å. Mn3+ is bonded to four N+2.33- atoms to form MnN4 tetrahedra that share corners with two equivalent MnN4 tetrahedra and corners with ten equivalent MgN4 tetrahedra. There are a spread of Mn–N bond distances ranging from 1.76–1.84 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and one Mn3+ atom. In the second N+2.33- site, N+2.33- is bonded to two equivalent Mg2+ and two equivalent Mn3+ atoms to form corner-sharing NMg2Mn2 tetrahedra.