Materials Data on KBaV3Cd2O11 by Materials Project

Abstract

KBaV3Cd2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.36 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CdO6 octahedra, corners with two equivalent CdO6 pentagonal pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.72–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent CdO6 pentagonal pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of V–O bond distances ranging from 1.69–1.85 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share a cornercorner with one CdO6 pentagonal pyramid, corners with six VO4 tetrahedra, and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.36 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share a cornercorner with one CdO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 75°. There are a spread of Cd–O bond distances ranging from 2.20–2.54 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one V5+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ba2+, one V5+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ba2+, one V5+, and one Cd2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Cd2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ba2+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, and one Cd2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, and two equivalent Cd2+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, and two equivalent Cd2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Cd2+ atoms.