Materials Data on Ba2V2CuClO7 by Materials Project

Abstract

Ba2V2CuO7Cl crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.25 Å. Both Ba–Cl bond lengths are 3.45 Å. V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.85 Å. Cu1+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 2.03 Å. The Cu–Cl bond length is 2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Ba2+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Cu1+ atom. Cl1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Cu1+ atom.