K2ThF6 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a body-centered cubic geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. In the second K site, K(2) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. Th(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one K(2), two equivalent K(1), and one Th(1) atom to form FK3Th tetrahedra that share corners with four equivalent F(1)K3Th tetrahedra, corners with six equivalent F(3)K2Th2 tetrahedra, corners with six equivalent F(2)K3Th tetrahedra, edges with two equivalent F(3)K2Th2 tetrahedra, edges with two equivalent F(1)K3Th tetrahedra, and edges with two equivalent F(2)K3Th tetrahedra. In the second F site, F(2) is bonded to one K(1), two equivalent K(2), and one Th(1) atom to form FK3Th tetrahedra that share corners with four equivalent F(2)K3Th tetrahedra, corners with six equivalent F(3)K2Th2 tetrahedra, corners with six equivalent F(1)K3Th tetrahedra, edges with two equivalent F(3)K2Th2 tetrahedra, edges with two equivalent F(1)K3Th tetrahedra, and edges with two equivalent F(2)K3Th tetrahedra. In the third F site, F(3) is bonded to one K(1), one K(2), and two equivalent Th(1) atoms to form FK2Th2 tetrahedra that share corners with four equivalent F(3)K2Th2 tetrahedra, corners with six equivalent F(1)K3Th tetrahedra, corners with six equivalent F(2)K3Th tetrahedra, edges with two equivalent F(3)K2Th2 tetrahedra, edges with two equivalent F(1)K3Th tetrahedra, and edges with two equivalent F(2)K3Th tetrahedra.
K2ThF6 crystallizes in the monoclinic C2/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a body-centered cubic geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. Both K(1)-F(2) bond lengths are 2.68 Å. Both K(1)-F(3) bond lengths are 2.81 Å. All K(1)-F(1) bond lengths are 2.66 Å. In the second K site, K(2) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. Both K(2)-F(1) bond lengths are 2.71 Å. Both K(2)-F(3) bond lengths are 2.75 Å. There are two shorter (2.64 Å) and two longer (2.70 Å) K(2)-F(2) bond lengths. Th(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms. Both Th(1)-F(1) bond lengths are 2.26 Å. Both Th(1)-F(2) bond lengths are 2.26 Å. There are two shorter (2.43 Å) and two longer (2.45 Å) Th(1)-F(3) bond lengths. There are three inequivalent F sites. In the first F site, F(1) is bonded to one K(2), two equivalent K(1), and one Th(1) atom to form FK3Th tetrahedra that share corners with four equivalent F(1)K3Th tetrahedra, corners with six equivalent F(3)K2Th2 tetrahedra, corners with six equivalent F(2)K3Th tetrahedra, edges with two equivalent F(3)K2Th2 tetrahedra, edges with two equivalent F(1)K3Th tetrahedra, and edges with two equivalent F(2)K3Th tetrahedra. In the second F site, F(2) is bonded to one K(1), two equivalent K(2), and one Th(1) atom to form FK3Th tetrahedra that share corners with four equivalent F(2)K3Th tetrahedra, corners with six equivalent F(3)K2Th2 tetrahedra, corners with six equivalent F(1)K3Th tetrahedra, edges with two equivalent F(3)K2Th2 tetrahedra, edges with two equivalent F(1)K3Th tetrahedra, and edges with two equivalent F(2)K3Th tetrahedra. In the third F site, F(3) is bonded to one K(1), one K(2), and two equivalent Th(1) atoms to form FK2Th2 tetrahedra that share corners with four equivalent F(3)K2Th2 tetrahedra, corners with six equivalent F(1)K3Th tetrahedra, corners with six equivalent F(2)K3Th tetrahedra, edges with two equivalent F(3)K2Th2 tetrahedra, edges with two equivalent F(1)K3Th tetrahedra, and edges with two equivalent F(2)K3Th tetrahedra.