Materials Data on K2BaV2ClO7 by Materials Project
K2BaV2O7Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to nine equivalent O and one Cl atom. There are three shorter (2.82 Å) and six longer (3.05 Å) K–O bond lengths. The K–Cl bond length is 3.15 Å. Ba is bonded to nine O and three equivalent Cl atoms to form distorted BaCl3O9 cuboctahedra that share edges with six equivalent BaCl3O9 cuboctahedra and edges with six equivalent VO4 tetrahedra. There are six shorter (2.96 Å) and three longer (3.41 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.41 Å. V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and edges with three equivalent BaCl3O9 cuboctahedra. There is three shorter (1.71 Å) and one longer (1.82 Å) V–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to three equivalent Ba and two equivalent V atoms. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent K, one Ba, and one V atom. Cl is bonded to two equivalent K and three equivalent Ba atoms to form corner-sharing ClK2Ba3 trigonal bipyramids.