K3O5I crystallizes in the tetragonal P4/ncc space group. There are nine inequivalent K sites. In the first K site, K(1) is bonded to one O(1) and four equivalent O(2) atoms to form KO5 square pyramids that share corners with five I(1,1)O5 square pyramids. In the second K site, K(1) is bonded to one O(1) and four equivalent O(2) atoms to form KO5 square pyramids that share corners with five I(1,1)O5 square pyramids. In the third K site, K(2) is bonded in a distorted body-centered cubic geometry to eight equivalent O(2) atoms. In the fourth K site, K(2) is bonded in a distorted body-centered cubic geometry to eight equivalent O(2) atoms. In the fifth K site, K(2) is bonded in a distorted body-centered cubic geometry to eight equivalent O(2) atoms. In the sixth K site, K(3) is bonded in a 12-coordinate geometry to four equivalent O(1) and eight equivalent O(2) atoms. In the seventh K site, K(3) is bonded in a 12-coordinate geometry to four equivalent O(1) and eight equivalent O(2) atoms. In the eighth K site, K(3) is bonded in a 12-coordinate geometry to four equivalent O(1) and eight equivalent O(2) atoms. In the ninth K site, K(3) is bonded in a 12-coordinate geometry to four equivalent O(1) and eight equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one K(1); four K(3,3); and one I(1) atom to form a mixture of distorted corner and edge-sharing OK5I octahedra. The corner-sharing octahedral tilt angles are 8°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(1); two equivalent K(2); two K(3,3); and one I(1) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted IO5 square pyramids that share corners with five K(1,1)O5 square pyramids. In the second I site, I(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted IO5 square pyramids that share corners with five K(1,1)O5 square pyramids. In the third I site, I(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted IO5 square pyramids that share corners with five K(1,1)O5 square pyramids.
K3O5I crystallizes in the tetragonal P4/ncc space group. There are nine inequivalent K sites. In the first K site, K(1) is bonded to one O(1) and four equivalent O(2) atoms to form KO5 square pyramids that share corners with five I(1,1)O5 square pyramids. The K(1)-O(1) bond length is 2.55 Å. All K(1)-O(2) bond lengths are 2.64 Å. In the second K site, K(1) is bonded to one O(1) and four equivalent O(2) atoms to form KO5 square pyramids that share corners with five I(1,1)O5 square pyramids. The K(1)-O(1) bond length is 2.55 Å. All K(1)-O(2) bond lengths are 2.64 Å. In the third K site, K(2) is bonded in a distorted body-centered cubic geometry to eight equivalent O(2) atoms. There are four shorter (2.81 Å) and four longer (2.97 Å) K(2)-O(2) bond lengths. In the fourth K site, K(2) is bonded in a distorted body-centered cubic geometry to eight equivalent O(2) atoms. There are four shorter (2.81 Å) and four longer (2.97 Å) K(2)-O(2) bond lengths. In the fifth K site, K(2) is bonded in a distorted body-centered cubic geometry to eight equivalent O(2) atoms. There are four shorter (2.81 Å) and four longer (2.97 Å) K(2)-O(2) bond lengths. In the sixth K site, K(3) is bonded in a 12-coordinate geometry to four equivalent O(1) and eight equivalent O(2) atoms. All K(3)-O(1) bond lengths are 3.17 Å. There are four shorter (3.26 Å) and four longer (3.39 Å) K(3)-O(2) bond lengths. In the seventh K site, K(3) is bonded in a 12-coordinate geometry to four equivalent O(1) and eight equivalent O(2) atoms. All K(3)-O(1) bond lengths are 3.17 Å. There are four shorter (3.26 Å) and four longer (3.39 Å) K(3)-O(2) bond lengths. In the eighth K site, K(3) is bonded in a 12-coordinate geometry to four equivalent O(1) and eight equivalent O(2) atoms. All K(3)-O(1) bond lengths are 3.17 Å. There are four shorter (3.26 Å) and four longer (3.39 Å) K(3)-O(2) bond lengths. In the ninth K site, K(3) is bonded in a 12-coordinate geometry to four equivalent O(1) and eight equivalent O(2) atoms. All K(3)-O(1) bond lengths are 3.17 Å. There are four shorter (3.26 Å) and four longer (3.39 Å) K(3)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to one K(1); four K(3,3); and one I(1) atom to form a mixture of distorted corner and edge-sharing OK5I octahedra. The corner-sharing octahedral tilt angles are 8°. The O(1)-I(1) bond length is 1.83 Å. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(1); two equivalent K(2); two K(3,3); and one I(1) atom. The O(2)-I(1) bond length is 1.87 Å. There are three inequivalent I sites. In the first I site, I(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted IO5 square pyramids that share corners with five K(1,1)O5 square pyramids. In the second I site, I(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted IO5 square pyramids that share corners with five K(1,1)O5 square pyramids. The I(1)-O(1) bond length is 1.83 Å. All I(1)-O(2) bond lengths are 1.87 Å. In the third I site, I(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted IO5 square pyramids that share corners with five K(1,1)O5 square pyramids. The I(1)-O(1) bond length is 1.83 Å. All I(1)-O(2) bond lengths are 1.87 Å.