Materials Data on Ba5V4(ClO7)2 by Materials Project

Abstract

Ba5(V2O7)2Cl2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.71–3.37 Å. The Ba–Cl bond length is 3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.69–3.25 Å. The Ba–Cl bond length is 3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.94–3.12 Å. There are one shorter (3.34 Å) and two longer (3.55 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to nine O2- and three Cl1- atoms to form distorted BaCl3O9 cuboctahedra that share edges with two equivalent BaCl3O9 cuboctahedra and edges with six VO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.42 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.61 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are four shorter (2.82 Å) and two longer (2.88 Å) Ba–O bond lengths. There are two shorter (3.32 Å) and one longer (3.38 Å) Ba–Cl bond lengths. There are three 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 VO4 tetrahedra and edges with two equivalent BaCl3O9 cuboctahedra. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and an edgeedge with one BaCl3O9 cuboctahedra. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and edges with two equivalent BaCl3O9 cuboctahedra. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+, two equivalent V5+, and one Cl1- atom. The O–Cl bond length is 3.41 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four 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 single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent V5+, and one Cl1- atom. The O–Cl bond length is 3.20 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+, two equivalent V5+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ba2+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to three Ba2+ and three O2- atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.