Materials Data on CrN2 by Materials Project

Abstract

CrN2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent N3- atoms to form CrN6 octahedra that share corners with eight equivalent CrN6 octahedra, corners with six equivalent NCr3N tetrahedra, and edges with two equivalent CrN6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are four shorter (2.04 Å) and two longer (2.05 Å) Cr–N bond lengths. N3- is bonded to three equivalent Cr6+ and one N3- atom to form distorted NCr3N tetrahedra that share corners with three equivalent CrN6 octahedra, corners with thirteen equivalent NCr3N tetrahedra, and an edgeedge with one NCr3N tetrahedra. The corner-sharing octahedral tilt angles are 66°. The N–N bond length is 1.35 Å.