Materials Data on Nb2V3(Cu3S4)5 by Materials Project

Abstract

Nb2V3(Cu3S4)5 is Stannite-like structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share edges with six CuS4 tetrahedra. All Nb–S bond lengths are 2.33 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share edges with six CuS4 tetrahedra. All V–S bond lengths are 2.22 Å. In the second V5+ site, V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share edges with six CuS4 tetrahedra. All V–S bond lengths are 2.22 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, 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 2.35 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight CuS4 tetrahedra, an edgeedge with one NbS4 tetrahedra, and an edgeedge with one VS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.37 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight CuS4 tetrahedra and edges with two VS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. All Cu–S bond lengths are 2.35 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the sixth Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Nb5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SNbCu3 tetrahedra. In the second S2- site, S2- is bonded to one Nb5+ and three Cu1+ atoms to form distorted SNbCu3 tetrahedra that share corners with six SVCu3 tetrahedra and edges with three SNbCu3 tetrahedra. In the third S2- site, S2- is bonded to one V5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SVCu3 tetrahedra. In the fourth S2- site, S2- is bonded to one V5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SVCu3 tetrahedra. In the fifth S2- site, S2- is bonded to one V5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SVCu3 tetrahedra.