Materials Data on K(IO3)2 by Materials Project

Abstract

K(O3I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–2.91 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.66–3.05 Å. There are twelve inequivalent O sites. In the first 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 second O site, O is bonded in a distorted bent 150 degrees geometry to one K and one I atom. The O–I bond length is 1.78 Å. In the third O site, O is bonded in a 1-coordinate geometry to two K and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one K and two I atoms. There are one shorter (1.97 Å) and one longer (2.14 Å) O–I bond lengths. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two I atoms. There are one shorter (1.91 Å) and one longer (2.27 Å) O–I bond lengths. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K and two I atoms. There are one shorter (1.82 Å) and one longer (2.75 Å) O–I bond lengths. In the seventh 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. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one K and one I atom. The O–I bond length is 1.78 Å. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one K and two I atoms. There are one shorter (1.88 Å) and one longer (2.28 Å) O–I bond lengths. In the eleventh O site, O is bonded in a 1-coordinate geometry to one K and two I atoms. There are one shorter (1.87 Å) and one longer (2.37 Å) O–I bond lengths. In the twelfth O site, O is bonded in a 3-coordinate geometry to one K and two I atoms. There are one shorter (1.81 Å) and one longer (2.60 Å) O–I bond lengths. There are four inequivalent I sites. In the first I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a distorted octahedral geometry to six O atoms. In the fourth I site, I is bonded in a 6-coordinate geometry to six O atoms.