Materials Data on Mg2CrN3 by Materials Project

Abstract

Mg2CrN3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with five equivalent CrN4 tetrahedra and corners with seven equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.09–2.14 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra and corners with ten equivalent MgN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.76–1.86 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Mg2+ and one Cr5+ atom to form distorted corner-sharing NMg3Cr tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Cr5+ atoms to form corner-sharing NMg2Cr2 tetrahedra.