KLiWO3 crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to two equivalent Li(1), four equivalent O(1), and eight equivalent O(2) atoms to form distorted KLi2O12 octahedra that share corners with eight equivalent Li(1)K2O4 octahedra, corners with twelve equivalent K(1)Li2O12 octahedra, faces with two equivalent Li(1)K2O4 octahedra, faces with six equivalent K(1)Li2O12 octahedra, and faces with eight equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. Li(1) is bonded to two equivalent K(1) and four equivalent O(2) atoms to form distorted LiK2O4 octahedra that share corners with six equivalent Li(1)K2O4 octahedra, corners with eight equivalent K(1)Li2O12 octahedra, corners with eight equivalent O(1)K4W2 octahedra, edges with four equivalent W(1)O6 octahedra, and faces with two equivalent K(1)Li2O12 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. W(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent W(1)O6 octahedra, edges with four equivalent Li(1)K2O4 octahedra, and faces with eight equivalent K(1)Li2O12 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent K(1) and two equivalent W(1) atoms to form OK4W2 octahedra that share corners with six equivalent O(1)K4W2 octahedra, corners with eight equivalent Li(1)K2O4 octahedra, and edges with four equivalent O(1)K4W2 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. In the second O site, O(2) is bonded in a square co-planar geometry to four equivalent K(1), two equivalent Li(1), and two equivalent W(1) atoms.
KLiWO3 crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to two equivalent Li(1), four equivalent O(1), and eight equivalent O(2) atoms to form distorted KLi2O12 octahedra that share corners with eight equivalent Li(1)K2O4 octahedra, corners with twelve equivalent K(1)Li2O12 octahedra, faces with two equivalent Li(1)K2O4 octahedra, faces with six equivalent K(1)Li2O12 octahedra, and faces with eight equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. Both K(1)-Li(1) bond lengths are 2.17 Å. All K(1)-O(1) bond lengths are 2.93 Å. All K(1)-O(2) bond lengths are 3.00 Å. Li(1) is bonded to two equivalent K(1) and four equivalent O(2) atoms to form distorted LiK2O4 octahedra that share corners with six equivalent Li(1)K2O4 octahedra, corners with eight equivalent K(1)Li2O12 octahedra, corners with eight equivalent O(1)K4W2 octahedra, edges with four equivalent W(1)O6 octahedra, and faces with two equivalent K(1)Li2O12 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. All Li(1)-O(2) bond lengths are 2.07 Å. W(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent W(1)O6 octahedra, edges with four equivalent Li(1)K2O4 octahedra, and faces with eight equivalent K(1)Li2O12 octahedra. The corner-sharing octahedra are not tilted. Both W(1)-O(1) bond lengths are 2.17 Å. All W(1)-O(2) bond lengths are 2.07 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent K(1) and two equivalent W(1) atoms to form OK4W2 octahedra that share corners with six equivalent O(1)K4W2 octahedra, corners with eight equivalent Li(1)K2O4 octahedra, and edges with four equivalent O(1)K4W2 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. In the second O site, O(2) is bonded in a square co-planar geometry to four equivalent K(1), two equivalent Li(1), and two equivalent W(1) atoms.