Materials Data on Ti3N4 by Materials Project

Abstract

Ti3N4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- atoms to form corner-sharing TiN4 tetrahedra. There are a spread of Ti–N bond distances ranging from 1.91–1.94 Å. In the second Ti4+ site, Ti4+ is bonded to four N3- atoms to form corner-sharing TiN4 tetrahedra. There are a spread of Ti–N bond distances ranging from 1.91–1.95 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three equivalent Ti4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Ti4+ atoms.