Materials Data on NbZn2N3 by Materials Project

Abstract

NbZn2N3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two equivalent NbN4 tetrahedra and corners with ten equivalent ZnN4 tetrahedra. There is two shorter (1.94 Å) and two longer (2.02 Å) Nb–N bond length. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with five equivalent NbN4 tetrahedra and corners with seven equivalent ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.04–2.14 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Nb5+ and two equivalent Zn2+ atoms to form corner-sharing NNb2Zn2 tetrahedra. In the second N3- site, N3- is bonded to one Nb5+ and three equivalent Zn2+ atoms to form corner-sharing NNbZn3 tetrahedra.