Materials Data on KUVIO10 by Materials Project

Abstract

KUVO10I crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.79–3.29 Å. U is bonded to six O atoms to form distorted UO6 octahedra that share corners with four equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of U–O bond distances ranging from 1.81–2.39 Å. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.47 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one U, one V, and one I atom. The O–I bond length is 1.89 Å. In the second O site, O is bonded in a water-like geometry to one V and one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one V atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one U atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one U, one V, and one I atom. The O–I bond length is 1.93 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K, one V, and one I atom. The O–I bond length is 1.96 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent K atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent V atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one U, and one I atom. The O–I bond length is 1.87 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one U, and one I atom. The O–I bond length is 1.87 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°.