Materials Data on K3IO5 by Materials Project

Abstract

K3O5I crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to five O atoms to form KO5 square pyramids that share corners with five equivalent IO5 square pyramids. There are one shorter (2.55 Å) and four longer (2.64 Å) K–O bond lengths. In the second K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.81 Å) and four longer (2.97 Å) K–O bond lengths. In the third K site, K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 3.17–3.39 Å. There are two inequivalent O sites. In the first O site, O is bonded to five K and one I atom to form a mixture of distorted edge and corner-sharing OK5I octahedra. The corner-sharing octahedral tilt angles are 8°. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a 6-coordinate geometry to five K and one I atom. The O–I bond length is 1.87 Å. I is bonded to five O atoms to form distorted IO5 square pyramids that share corners with five equivalent KO5 square pyramids.