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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2ThF6 by Materials Project

K2ThF6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.65 Å) and six longer (2.92 Å) K–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.30 Å) and six longer (2.46 Å) Th–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+ and two equivalent Th4+ atoms to form a mixture of corner and edge-sharing FK2Th2 tetrahedra. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Th4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5ThF9 by Materials Project

K5ThF9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.22 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.66–3.27 Å. In the third K1+ site, K1+ is bonded to seven F1- atoms to form distorted corner-sharing KF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.06 Å. Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.44 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to six K1+ atoms to form FK6 octahedra that share corners with two equivalent FK6 octahedra, corners with two equivalent FK4Th square pyramids, an edgeedge with one FK4Th square pyramid, and faces with two equivalent FK5Th octahedra. The corner-sharing octahedral tilt angles are 40°. In the second F1- site, F1- is bonded to four K1+ and one Th4+ atom to form distorted FK4Th square pyramids that share corners with four FK6 octahedra, an edgeedge with one FK6 octahedra, and a faceface with one FK5Th octahedra. The corner-sharing octahedra tilt angles range from 38–47°. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Th4+ atom. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Th4+ atom. In the fifth F1- site, F1- is bonded to five K1+ and one Th4+ atom to form distorted FK5Th octahedra that share corners with two equivalent FK4Th square pyramids, faces with two equivalent FK6 octahedra, and a faceface with one FK4Th square pyramid. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Th4+ atom. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Th4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Th6F31 by Materials Project

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.

36 MATERIALS SCIENCE↗