Materials Data on K2UF6 by Materials Project

Abstract

K2UF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.72–2.83 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.80 Å. U4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.21–2.52 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one U4+ atom to form a mixture of distorted edge and corner-sharing FK3U tetrahedra. In the second F1- site, F1- is bonded to three K1+ and one U4+ atom to form a mixture of distorted edge and corner-sharing FK3U tetrahedra. In the third F1- site, F1- is bonded to two K1+ and two equivalent U4+ atoms to form a mixture of distorted edge and corner-sharing FK2U2 tetrahedra.