Materials Data on Cr3N4 by Materials Project

Abstract

Cr3N4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.82–1.86 Å. In the second Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.82–1.86 Å. In the third Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.82–1.86 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms.