Materials Data on KI(OF)2 by Materials Project

Abstract

KI(OF)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. There are one shorter (2.87 Å) and one longer (2.92 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.77–3.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.81 Å. I5+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There are one shorter (2.02 Å) and one longer (2.08 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one I5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom.