Materials Data on Zn2ReN3 by Materials Project

Abstract

ReZn2N3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent ReN4 tetrahedra and corners with ten equivalent ZnN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.88–2.01 Å. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with five equivalent ReN4 tetrahedra and corners with seven equivalent ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.04–2.09 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Re5+ and three equivalent Zn2+ atoms to form corner-sharing NZn3Re tetrahedra. In the second N3- site, N3- is bonded to two equivalent Re5+ and two equivalent Zn2+ atoms to form corner-sharing NZn2Re2 tetrahedra.