Materials Data on MnZn2N3 by Materials Project

Abstract

MnZn2N3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mn3+ is bonded to four N+2.33- atoms to form MnN4 tetrahedra that share corners with two equivalent MnN4 tetrahedra and corners with ten equivalent ZnN4 tetrahedra. There are a spread of Mn–N bond distances ranging from 1.76–1.86 Å. Zn2+ is bonded to four N+2.33- atoms to form ZnN4 tetrahedra that share corners with five equivalent MnN4 tetrahedra and corners with seven equivalent ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.03–2.09 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded to two equivalent Mn3+ and two equivalent Zn2+ atoms to form corner-sharing NMn2Zn2 tetrahedra. In the second N+2.33- site, N+2.33- is bonded to one Mn3+ and three equivalent Zn2+ atoms to form corner-sharing NMnZn3 tetrahedra.