Materials Data on Ti8N5 by Materials Project

Abstract

Ti8N5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four N atoms. There are three shorter (2.10 Å) and one longer (2.20 Å) Ti–N bond lengths. In the second Ti site, Ti is bonded in a T-shaped geometry to three N atoms. There are one shorter (2.07 Å) and two longer (2.10 Å) Ti–N bond lengths. In the third Ti site, Ti is bonded to five N atoms to form a mixture of edge and corner-sharing TiN5 square pyramids. There are one shorter (2.01 Å) and four longer (2.11 Å) Ti–N bond lengths. In the fourth Ti site, Ti is bonded in a T-shaped geometry to three N atoms. There are one shorter (2.03 Å) and two longer (2.10 Å) Ti–N bond lengths. There are four inequivalent N sites. In the first N site, N is bonded to six Ti atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second N site, N is bonded to six Ti atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third N site, N is bonded to six Ti atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fourth N site, N is bonded to six Ti atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.