Materials Data on K7Th6F31 by Materials Project

Abstract

K7Th6F31 crystallizes in the trigonal R3 space group. The structure is three-dimensional and consists of three hydrofluoric acid molecules and one K7Th6F30 framework. In the K7Th6F30 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.83 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.71–2.83 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. All K–F bond lengths are 2.79 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.26–2.42 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.27–2.45 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the second F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted edge and corner-sharing FK3Th tetrahedra. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the fourth F1- site, F1- is bonded to two equivalent K1+ and two Th4+ atoms to form a mixture of distorted edge and corner-sharing FK2Th2 tetrahedra. In the fifth F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted edge and corner-sharing FK3Th tetrahedra. In the sixth F1- site, F1- is bonded to two equivalent K1+ and two Th4+ atoms to form a mixture of distorted edge and corner-sharing FK2Th2 tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the eighth F1- site, F1- is bonded to three K1+ and one Th4+ atom to form a mixture of distorted edge and corner-sharing FK3Th tetrahedra. In the ninth F1- site, F1- is bonded to three K1+ and one Th4+ atom to form distorted FK3Th tetrahedra that share corners with ten FK2Th2 tetrahedra and edges with five FK3Th tetrahedra. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms.