Materials Data on Mg2TaN3 by Materials Project

Abstract

Mg2TaN3 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 TaN4 tetrahedra and corners with seven equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.09–2.17 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra and corners with ten equivalent MgN4 tetrahedra. There are a spread of Ta–N bond distances ranging from 1.92–2.01 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Mg2+ and one Ta5+ atom to form corner-sharing NMg3Ta tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Ta5+ atoms to form corner-sharing NMg2Ta2 tetrahedra.