Materials Data on Cr3N4 by Materials Project

Abstract

Cr3N4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six 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 1.84–1.86 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 1.84–1.86 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 1.84–1.86 Å. In the fourth Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.84 Å) Cr–N bond length. In the fifth Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.84 Å) Cr–N bond length. In the sixth Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.84 Å) Cr–N bond length. There are eight 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 non-coplanar geometry to three Cr4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms.