Materials Data on K2ThF6 by Materials Project

Abstract

K2ThF6 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 2.72–2.87 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. Th4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.27–2.49 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted corner and edge-sharing FK3Th tetrahedra. In the second F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted corner and edge-sharing FK3Th tetrahedra. In the third F1- site, F1- is bonded to two K1+ and two equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing FK2Th2 tetrahedra.