Materials Data on ZnGeN2 by Materials Project

Abstract

ZnGeN2 is Enargite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with two equivalent ZnN4 tetrahedra, corners with eight equivalent GeN4 tetrahedra, and an edgeedge with one ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.00–2.11 Å. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with two equivalent GeN4 tetrahedra, corners with eight equivalent ZnN4 tetrahedra, and an edgeedge with one GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.87–1.92 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 a mixture of corner and edge-sharing NZn2Ge2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form a mixture of corner and edge-sharing NZn2Ge2 tetrahedra.