Materials Data on Nb3(CuS3)2 by Materials Project

Nb2CuS4NbCuS2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two Nb2CuS4 sheets oriented in the (0, 0, 1) direction and two NbCuS2 sheets oriented in the (0, 0, 1) direction. In each Nb2CuS4 sheet, there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.51 Å) Nb–S bond lengths. Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.34 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.33+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.33+ and three equivalent Cu1+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Nb+3.33+ and one Cu1+ atom. In each NbCuS2 sheet, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.52 Å) Nb–S bond lengths. Cu1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.33+ and three equivalent Cu1+ atoms.