Materials Data on Mg2SbN3 by Materials Project

Abstract

Mg2SbN3 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 SbN4 tetrahedra and corners with seven equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.09–2.18 Å. Sb5+ is bonded to four N3- atoms to form SbN4 tetrahedra that share corners with two equivalent SbN4 tetrahedra and corners with ten equivalent MgN4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.07 Å) Sb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Mg2+ and one Sb5+ atom to form corner-sharing NMg3Sb tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Sb5+ atoms to form corner-sharing NMg2Sb2 tetrahedra.