Materials Data on Nb4Cu(CS2)2 by Materials Project

Abstract

Nb4Cu(CS2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb4Cu(CS2)2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Nb+3.75+ sites. In the first Nb+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-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+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-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 2.52 Å. In the third Nb+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.25 Å. All Nb–S bond lengths are 2.54 Å. In the fourth Nb+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-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 2.51 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.18 Å) and three longer (2.31 Å) Cu–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.75+ atoms to form edge-sharing CNb6 octahedra. In the second C4- site, C4- is bonded to six Nb+3.75+ atoms to form edge-sharing CNb6 octahedra. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Nb+3.75+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.75+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.75+ and three equivalent Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.75+ atoms.