Materials Data on KUClO3 by Materials Project

Abstract

KUO3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.77–3.46 Å. There are one shorter (3.33 Å) and two longer (3.56 Å) K–Cl bond lengths. U6+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of U–O bond distances ranging from 1.85–2.29 Å. Both U–Cl bond lengths are 2.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ and one Cl1- atom. The O–Cl bond length is 2.96 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one U6+ atom. Cl1- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent U6+, and one O2- atom.