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DOE OSTI2020

Materials Data on NbCu3S4 by Materials Project

Cu3NbS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent S2- atoms to form NbS4 tetrahedra that share edges with six equivalent CuS4 tetrahedra. All Nb–S bond lengths are 2.34 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. All Cu–S bond lengths are 2.38 Å. S2- is bonded to one Nb5+ and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SNbCu3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nb2CuS4 by Materials Project

Nb2CuS4 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb2CuS4 sheet oriented in the (0, 0, 1) direction. Nb+3.50+ is bonded to four S2- atoms to form distorted NbS4 tetrahedra that share corners with three equivalent CuS6 octahedra and corners with six equivalent NbS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.29 Å) and three longer (2.41 Å) Nb–S bond lengths. Cu1+ is bonded to six equivalent S2- atoms to form CuS6 octahedra that share corners with six equivalent NbS4 tetrahedra and edges with six equivalent CuS6 octahedra. All Cu–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Nb+3.50+ and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SNbCu3 trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗