Materials Data on VCu3(SeS)2 by Materials Project

Abstract

VCu3(SeS)2 is Stannite-like structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. V5+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form VSe2S2 tetrahedra that share edges with six CuSe2S2 tetrahedra. Both V–Se bond lengths are 2.35 Å. Both V–S bond lengths are 2.22 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight CuSe2S2 tetrahedra and edges with two equivalent VSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.43 Å. Both Cu–S bond lengths are 2.28 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight equivalent CuSe2S2 tetrahedra and edges with two equivalent VSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.41 Å. Both Cu–S bond lengths are 2.30 Å. Se2- is bonded to one V5+ and three Cu1+ atoms to form distorted SeVCu3 tetrahedra that share corners with two equivalent SeVCu3 tetrahedra, corners with four equivalent SVCu3 tetrahedra, an edgeedge with one SeVCu3 tetrahedra, and edges with two equivalent SVCu3 tetrahedra. S2- is bonded to one V5+ and three Cu1+ atoms to form distorted SVCu3 tetrahedra that share corners with two equivalent SVCu3 tetrahedra, corners with four equivalent SeVCu3 tetrahedra, an edgeedge with one SVCu3 tetrahedra, and edges with two equivalent SeVCu3 tetrahedra.