Materials Data on Nb2CS by Materials Project
Nb2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb3+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner, edge, and face-sharing NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. All Nb–C bond lengths are 2.22 Å. All Nb–S bond lengths are 2.64 Å. C4- is bonded to six equivalent Nb3+ atoms to form CNb6 octahedra that share corners with six equivalent SNb6 pentagonal pyramids, edges with six equivalent CNb6 octahedra, and edges with six equivalent SNb6 pentagonal pyramids. S2- is bonded to six equivalent Nb3+ atoms to form distorted SNb6 pentagonal pyramids that share corners with six equivalent CNb6 octahedra, edges with six equivalent CNb6 octahedra, and edges with six equivalent SNb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°.