Materials Data on Ti3N4 by Materials Project
Ti3N4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 4–68°. There are a spread of Ti–N bond distances ranging from 1.96–2.27 Å. In the second Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ti–N bond distances ranging from 1.97–2.58 Å. In the third Ti4+ site, Ti4+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 4–68°. There are a spread of Ti–N bond distances ranging from 1.97–2.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to five Ti4+ atoms. In the second N3- site, N3- is bonded to six Ti4+ atoms to form distorted NTi6 octahedra that share a cornercorner with one NTi4 tetrahedra, corners with three equivalent NTi4 trigonal pyramids, edges with four equivalent NTi6 octahedra, edges with two equivalent NTi4 tetrahedra, and edges with three equivalent NTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three equivalent NTi6 octahedra, corners with four equivalent NTi4 tetrahedra, corners with two equivalent NTi4 trigonal pyramids, and edges with three equivalent NTi6 octahedra. The corner-sharing octahedra tilt angles range from 10–38°. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 tetrahedra that share a cornercorner with one NTi6 octahedra, corners with two equivalent NTi4 tetrahedra, corners with four equivalent NTi4 trigonal pyramids, edges with two equivalent NTi6 octahedra, and edges with two equivalent NTi4 tetrahedra. The corner-sharing octahedral tilt angles are 42°.