Materials Data on Nb2CuCS2 by Materials Project

Nb2CuCS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge and corner-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.23 Å. All Nb–S bond lengths are 2.61 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge and corner-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.26 Å. All Nb–S bond lengths are 2.54 Å. Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.32 Å) Cu–S bond lengths. C4- is bonded to six Nb+3.50+ atoms to form edge-sharing CNb6 octahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb+3.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.50+ and three equivalent Cu1+ atoms.