Materials Data on VCu3(TeSe)2 by Materials Project

VCu3(TeSe)2 is Sulvanite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. V5+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form VTe2Se2 tetrahedra that share edges with six CuTe2Se2 tetrahedra. Both V–Te bond lengths are 2.57 Å. Both V–Se bond lengths are 2.37 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with eight CuTe2Se2 tetrahedra and edges with two equivalent VTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.57 Å. Both Cu–Se bond lengths are 2.41 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with eight equivalent CuTe2Se2 tetrahedra and edges with two equivalent VTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.56 Å. Both Cu–Se bond lengths are 2.42 Å. Te2- is bonded in a 4-coordinate geometry to one V5+ and three Cu1+ atoms. Se2- is bonded to one V5+ and three Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeVCu3 tetrahedra.