Materials Data on Ta2CN by Materials Project

Abstract

Ta2CN is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to two equivalent C4- and four equivalent N3- atoms to form a mixture of corner and edge-sharing TaC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–C bond lengths are 2.23 Å. All Ta–N bond lengths are 2.23 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to four equivalent C4- and two equivalent N3- atoms to form TaC4N2 octahedra that share corners with six equivalent TaC4N2 octahedra and edges with twelve TaC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. Both Ta–N bond lengths are 2.23 Å. C4- is bonded to six Ta+3.50+ atoms to form CTa6 octahedra that share corners with six equivalent CTa6 octahedra, edges with four equivalent CTa6 octahedra, and edges with eight equivalent NTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to six Ta+3.50+ atoms to form NTa6 octahedra that share corners with six equivalent NTa6 octahedra, edges with four equivalent NTa6 octahedra, and edges with eight equivalent CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.