Materials Data on TiNbN2 by Materials Project

Abstract

TiNbN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with two equivalent NbN6 octahedra, corners with four equivalent TiN6 octahedra, edges with four equivalent TiN6 octahedra, and edges with eight equivalent NbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.11 Å) and four longer (2.18 Å) Ti–N bond lengths. Nb2+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with two equivalent TiN6 octahedra, corners with four equivalent NbN6 octahedra, edges with four equivalent NbN6 octahedra, and edges with eight equivalent TiN6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.18 Å) and two longer (2.24 Å) Nb–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Ti4+ and three equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.11 Å) and two longer (2.18 Å) N–Ti bond lengths. In the second N3- site, N3- is bonded to three equivalent Ti4+ and three equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third N3- site, N3- is bonded to three equivalent Ti4+ and three equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth N3- site, N3- is bonded to three equivalent Ti4+ and three equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.11 Å) and two longer (2.18 Å) N–Ti bond lengths.