Materials Data on Mg2VN3 by Materials Project

Abstract

Mg2VN3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five equivalent VN4 tetrahedra and corners with seven equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.09–2.13 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with two equivalent VN4 tetrahedra and corners with ten equivalent MgN4 tetrahedra. There are a spread of V–N bond distances ranging from 1.78–1.88 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Mg2+ and one V5+ atom to form distorted corner-sharing NMg3V tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent V5+ atoms to form corner-sharing NMg2V2 tetrahedra.