Materials Data on Mg2NbN3 by Materials Project

Abstract

Mg2NbN3 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 NbN4 tetrahedra and corners with seven equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.10–2.15 Å. Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two equivalent NbN4 tetrahedra and corners with ten equivalent MgN4 tetrahedra. There are a spread of Nb–N bond distances ranging from 1.92–2.03 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Mg2+ and one Nb5+ atom to form corner-sharing NMg3Nb tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Nb5+ atoms to form corner-sharing NMg2Nb2 tetrahedra.