Materials Data on TaVN2 by Materials Project
TaVN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta3+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with four equivalent TaN6 octahedra, and edges with eight equivalent VN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.16 Å) Ta–N bond lengths. V3+ is bonded to six N3- atoms to form VN6 octahedra that share corners with six equivalent VN6 octahedra, edges with four equivalent VN6 octahedra, and edges with eight equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.16 Å) V–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ta3+ and four equivalent V3+ atoms to form a mixture of corner and edge-sharing NTa2V4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Ta3+ and two equivalent V3+ atoms to form NTa4V2 octahedra that share corners with six equivalent NTa4V2 octahedra and edges with twelve NTa2V4 octahedra. The corner-sharing octahedral tilt angles are 0°.