Materials Data on Cr3N4 by Materials Project

Abstract

Cr3N4 crystallizes in the hexagonal P6_3 space group. The structure is one-dimensional and consists of one Cr3N4 ribbon oriented in the (0, 0, 1) direction. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.56–1.91 Å. In the second Cr4+ site, Cr4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) Cr–N bond length. In the third Cr4+ site, Cr4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) Cr–N bond length. 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 single-bond geometry to one Cr4+ atom. 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.