Materials Data on TiNbN2 by Materials Project

Abstract

TiNbN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with four equivalent TiN6 octahedra, and edges with eight equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.19 Å) Ti–N bond lengths. Nb2+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with four equivalent NbN6 octahedra, and edges with eight equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.19 Å) Nb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ti4+ and four equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTi2Nb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Ti4+ and two equivalent Nb2+ atoms to form NTi4Nb2 octahedra that share corners with six equivalent NTi4Nb2 octahedra and edges with twelve NTi2Nb4 octahedra. The corner-sharing octahedral tilt angles are 0°.