Materials Data on Cr3N4 by Materials Project

Abstract

Cr3N4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.87–1.95 Å. In the second Cr4+ site, Cr4+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cr–N bond distances ranging from 1.85–2.05 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Cr4+ and one N3- atom. The N–N bond length is 1.29 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Cr4+ and one N3- atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three Cr4+ atoms. In the fourth N3- site, N3- is bonded to four Cr4+ atoms to form distorted corner-sharing NCr4 tetrahedra.