Materials Data on ZnGeN2 by Materials Project

Abstract

ZnGeN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four equivalent ZnN4 tetrahedra and corners with eight equivalent GeN4 tetrahedra. There are one shorter (2.05 Å) and three longer (2.07 Å) Zn–N bond lengths. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with four equivalent GeN4 tetrahedra and corners with eight equivalent ZnN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.87–1.89 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing NZn2Ge2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing NZn2Ge2 tetrahedra.