Nb2CuCS2 crystallizes in the trigonal P3m1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent C(1) and three equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Nb site, Nb(2) is bonded to three equivalent C(1) and three equivalent S(1) atoms to form a mixture of edge and corner-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1) and three equivalent S(2) atoms. C(1) is bonded to three equivalent Nb(1) and three equivalent Nb(2) atoms to form edge-sharing CNb6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb(2) and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Cu(1) atoms.
Nb2CuCS2 crystallizes in the trigonal P3m1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent C(1) and three equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb(1)-C(1) bond lengths are 2.23 Å. All Nb(1)-S(2) bond lengths are 2.61 Å. In the second Nb site, Nb(2) is bonded to three equivalent C(1) and three equivalent S(1) atoms to form a mixture of edge and corner-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb(2)-C(1) bond lengths are 2.26 Å. All Nb(2)-S(1) bond lengths are 2.54 Å. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1) and three equivalent S(2) atoms. The Cu(1)-S(1) bond length is 2.20 Å. All Cu(1)-S(2) bond lengths are 2.32 Å. C(1) is bonded to three equivalent Nb(1) and three equivalent Nb(2) atoms to form edge-sharing CNb6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb(2) and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Cu(1) atoms.