Rb2KMoO3F3 crystallizes in the tetragonal P4_2nm space group. Rb(1) is bonded in a 12-coordinate geometry to two equivalent O(2), four equivalent O(1), two equivalent F(1), and four equivalent F(2) atoms. K(1) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form KO3F3 octahedra that share corners with six equivalent Mo(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. Mo(1) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form distorted MoO3F3 octahedra that share corners with six equivalent K(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to four equivalent Rb(1), one K(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to four equivalent Rb(1), one K(1), and one Mo(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Rb(1), one K(1), and one Mo(1) atom to form distorted corner-sharing FKRb4Mo octahedra. The corner-sharing octahedral tilt angles are 6°. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent Rb(1), one K(1), and one Mo(1) atom.
Rb2KMoO3F3 crystallizes in the tetragonal P4_2nm space group. Rb(1) is bonded in a 12-coordinate geometry to two equivalent O(2), four equivalent O(1), two equivalent F(1), and four equivalent F(2) atoms. Both Rb(1)-O(2) bond lengths are 3.24 Å. There are two shorter (3.06 Å) and two longer (3.49 Å) Rb(1)-O(1) bond lengths. Both Rb(1)-F(1) bond lengths are 3.21 Å. There are two shorter (3.18 Å) and two longer (3.31 Å) Rb(1)-F(2) bond lengths. K(1) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form KO3F3 octahedra that share corners with six equivalent Mo(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. The K(1)-O(2) bond length is 2.72 Å. Both K(1)-O(1) bond lengths are 2.75 Å. The K(1)-F(1) bond length is 2.51 Å. Both K(1)-F(2) bond lengths are 2.50 Å. Mo(1) is bonded to one O(2), two equivalent O(1), one F(1), and two equivalent F(2) atoms to form distorted MoO3F3 octahedra that share corners with six equivalent K(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. The Mo(1)-O(2) bond length is 1.78 Å. Both Mo(1)-O(1) bond lengths are 1.84 Å. The Mo(1)-F(1) bond length is 2.23 Å. Both Mo(1)-F(2) bond lengths are 2.04 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to four equivalent Rb(1), one K(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to four equivalent Rb(1), one K(1), and one Mo(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Rb(1), one K(1), and one Mo(1) atom to form distorted corner-sharing FKRb4Mo octahedra. The corner-sharing octahedral tilt angles are 6°. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent Rb(1), one K(1), and one Mo(1) atom.