Materials Data on Ba2V(CuS2)3 by Materials Project

Abstract

Ba2V(CuS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.64 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with three CuS4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.20 Å) V–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one VS4 tetrahedra, a cornercorner with one CuS4 tetrahedra, an edgeedge with one VS4 tetrahedra, and edges with two CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.50 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, an edgeedge with one VS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.35 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V5+, and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one V5+, and one Cu1+ atom.