Materials Data on Ba7V6CoCl4O21 by Materials Project

Abstract

Ba7V6CoO21Cl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eight O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.10 Å. There are one shorter (3.41 Å) and two longer (3.56 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. The Ba–Cl bond length is 3.19 Å. In the third Ba2+ site, 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 2.83–3.00 Å. Both Ba–Cl bond lengths are 3.49 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CoCl2O4 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. 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 1.71–1.83 Å. Co2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form CoCl2O4 octahedra that share corners with four equivalent VO4 tetrahedra. All Co–O bond lengths are 2.13 Å. Both Co–Cl bond lengths are 2.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one V5+, and one Co2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Co2+ atom.