Materials Data on KUVO6 by Materials Project

Abstract

KUVO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.20 Å. U6+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.84–2.39 Å. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent U6+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom.