KMoO6I crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms. Mo(1) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Mo(1), and one I(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Mo(1), and one I(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(1) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent K(1) and one I(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Mo(1) atom. I(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(5) atom.
KMoO6I crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms. The K(1)-O(2) bond length is 3.00 Å. The K(1)-O(4) bond length is 2.82 Å. There is one shorter (3.05 Å) and one longer (3.17 Å) K(1)-O(1) bond length. There is one shorter (2.81 Å) and one longer (3.13 Å) K(1)-O(5) bond length. There is one shorter (2.91 Å) and one longer (2.97 Å) K(1)-O(6) bond length. Mo(1) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 30°. The Mo(1)-O(1) bond length is 2.23 Å. The Mo(1)-O(2) bond length is 2.25 Å. The Mo(1)-O(4) bond length is 1.75 Å. The Mo(1)-O(6) bond length is 1.79 Å. There is one shorter (1.87 Å) and one longer (2.09 Å) Mo(1)-O(3) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1), one Mo(1), and one I(1) atom. The O(1)-I(1) bond length is 1.87 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Mo(1), and one I(1) atom. The O(2)-I(1) bond length is 1.89 Å. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one K(1) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent K(1) and one I(1) atom. The O(5)-I(1) bond length is 1.80 Å. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Mo(1) atom. I(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(5) atom.