Materials Data on ZnSiN2 by Materials Project

Abstract

ZnSiN2 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 SiN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.05–2.08 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent ZnN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Si4+ atoms to form corner-sharing NZn2Si2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Si4+ atoms to form corner-sharing NZn2Si2 tetrahedra.