KThTi2O6 crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Th(1)O12 cuboctahedra, faces with two equivalent Th(1)O12 cuboctahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Th(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form ThO12 cuboctahedra that share corners with four equivalent Th(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with four equivalent Th(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Th(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-18°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to four equivalent Th(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Th(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to four equivalent K(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OK4Ti2 octahedra. The corner-sharing octahedra are not tilted.
KThTi2O6 crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Th(1)O12 cuboctahedra, faces with two equivalent Th(1)O12 cuboctahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. All K(1)-O(3) bond lengths are 2.80 Å. All K(1)-O(2) bond lengths are 2.99 Å. Th(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form ThO12 cuboctahedra that share corners with four equivalent Th(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with four equivalent Th(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. All Th(1)-O(1) bond lengths are 2.80 Å. All Th(1)-O(2) bond lengths are 2.60 Å. Ti(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Th(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-18°. The Ti(1)-O(1) bond length is 1.99 Å. The Ti(1)-O(3) bond length is 1.93 Å. All Ti(1)-O(2) bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to four equivalent Th(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Th(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to four equivalent K(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OK4Ti2 octahedra. The corner-sharing octahedra are not tilted.