Cs3Mo2(O2F)3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. In the second Cs site, Cs(2) is bonded to six equivalent O(1) and six equivalent F(1) atoms to form distorted corner-sharing CsO6F6 cuboctahedra. Mo(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent F(1) atoms. O(1) is bonded in a single-bond geometry to one Cs(2), three equivalent Cs(1), and one Mo(1) atom. F(1) is bonded in a distorted water-like geometry to two equivalent Cs(2) and two equivalent Mo(1) atoms.
Cs3Mo2(O2F)3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to nine equivalent O(1) atoms. There are three shorter (3.28 Å) and six longer (3.33 Å) Cs(1)-O(1) bond lengths. In the second Cs site, Cs(2) is bonded to six equivalent O(1) and six equivalent F(1) atoms to form distorted corner-sharing CsO6F6 cuboctahedra. All Cs(2)-O(1) bond lengths are 3.22 Å. All Cs(2)-F(1) bond lengths are 3.29 Å. Mo(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent F(1) atoms. All Mo(1)-O(1) bond lengths are 1.77 Å. All Mo(1)-F(1) bond lengths are 2.23 Å. O(1) is bonded in a single-bond geometry to one Cs(2), three equivalent Cs(1), and one Mo(1) atom. F(1) is bonded in a distorted water-like geometry to two equivalent Cs(2) and two equivalent Mo(1) atoms.