Materials Data on ZnSiN2 by Materials Project

Abstract

ZnSiN2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Zn2+ is bonded in a 1-coordinate geometry to five N3- atoms. There are a spread of Zn–N bond distances ranging from 1.89–2.62 Å. Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Zn2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to one Zn2+ and two equivalent Si4+ atoms.