Materials Data on KBaV2CuClO7 by Materials Project

Abstract

KBaV2CuO7Cl crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.90–3.32 Å. Both K–Cl bond lengths are 3.44 Å. 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 2.79–3.26 Å. Both Ba–Cl bond lengths are 3.38 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.83 Å. Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There is two shorter (1.94 Å) and two longer (1.96 Å) Cu–O bond length. The Cu–Cl bond length is 2.63 Å. There are six 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 4-coordinate geometry to two equivalent K1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ba2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, one V5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, one V5+, and one Cu2+ atom. Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one Cu2+ atom.