Materials Data on KICl4O by Materials Project

Abstract

KOICl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.84 Å) and one longer (2.93 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.19–3.61 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and one Cl1- atom. The O–Cl bond length is 3.14 Å. I5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of I–Cl bond distances ranging from 2.45–2.62 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one O2-, and one I5+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and one I5+ atom to form a mixture of distorted corner and edge-sharing ClK3I trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one I5+ atom.