Materials Data on K2I2ClO6 by Materials Project

K2O6I2Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of K–O bond distances ranging from 2.75–2.90 Å. There are one shorter (3.24 Å) and one longer (3.29 Å) K–Cl bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of K–O bond distances ranging from 2.73–3.17 Å. There are one shorter (3.25 Å) and one longer (3.30 Å) K–Cl bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.81 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one K and two I atoms. There are one shorter (1.86 Å) and one longer (2.67 Å) O–I bond lengths. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.80 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.83 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted trigonal non-coplanar geometry to three O and one Cl atom. The I–Cl bond length is 3.12 Å. In the second I site, I is bonded in a 3-coordinate geometry to four O and one Cl atom. The I–Cl bond length is 3.10 Å. Cl is bonded to four K and two I atoms to form distorted corner-sharing ClK4I2 octahedra. The corner-sharing octahedra tilt angles range from 10–54°.