Materials Data on Ta2CN by Materials Project

Abstract

Ta2CN is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.16 Å) and two longer (2.23 Å) Ta–C bond lengths. There are two shorter (2.23 Å) and one longer (2.33 Å) Ta–N bond lengths. In the second Ta+3.50+ site, Ta+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.16 Å) and two longer (2.23 Å) Ta–C bond lengths. There are two shorter (2.23 Å) and one longer (2.33 Å) Ta–N bond lengths. In the third Ta+3.50+ site, Ta+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.16 Å) and two longer (2.23 Å) Ta–C bond lengths. There are two shorter (2.23 Å) and one longer (2.33 Å) Ta–N bond lengths. C4- is bonded to six Ta+3.50+ atoms to form CTa6 octahedra that share corners with two equivalent NTa6 octahedra, corners with four equivalent CTa6 octahedra, edges with four equivalent CTa6 octahedra, and edges with eight equivalent NTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. N3- is bonded to six Ta+3.50+ atoms to form NTa6 octahedra that share corners with two equivalent CTa6 octahedra, corners with four equivalent NTa6 octahedra, edges with four equivalent NTa6 octahedra, and edges with eight equivalent CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.