Materials Data on KBaV5O18 by Materials Project

Abstract

KBaV5O16O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four oxygen molecules and one KBaV5O16 framework. In the KBaV5O16 framework, K is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.55–3.25 Å. Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.22 Å. There are five inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.72–2.16 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.35 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.42 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.24 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.28 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to one K and three V atoms to form distorted edge-sharing OKV3 tetrahedra. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Ba, and two V atoms. In the third O site, O is bonded to six V atoms to form distorted OV6 octahedra that share an edgeedge with one OV6 octahedra and edges with two equivalent OKV3 tetrahedra. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Ba, and two V atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one K, one Ba, and one V atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K, one Ba, and one V atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one V atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one K, two equivalent Ba, and one V atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Ba and one O atom.