Materials Data on CrN2 by Materials Project

Abstract

CrN2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.79 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form distorted corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.83 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms.