Materials Data on KBa2V2ClO7 by Materials Project
KBa2V2O7Cl crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.83 Å) and six longer (3.04 Å) K–O bond lengths. The K–Cl bond length is 3.09 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to nine O2- and three equivalent Cl1- atoms to form distorted BaCl3O9 cuboctahedra that share edges with six equivalent BaCl3O9 cuboctahedra and edges with six VO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.92–3.40 Å. All Ba–Cl bond lengths are 3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.76 Å) and six longer (3.06 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.14 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 VO4 tetrahedra and edges with three equivalent BaCl3O9 cuboctahedra. There is three shorter (1.72 Å) and one longer (1.82 Å) V–O bond length. 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 edges with three equivalent BaCl3O9 cuboctahedra. There is three shorter (1.72 Å) and one longer (1.82 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+, two V5+, and three equivalent Cl1- atoms. All O–Cl bond lengths are 3.40 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Ba2+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two Ba2+, and one V5+ atom. Cl1- is bonded in a 8-coordinate geometry to one K1+, four Ba2+, and three equivalent O2- atoms.