Materials Data on KIBr2O by Materials Project

Abstract

KOIBr2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K is bonded in a 2-coordinate geometry to two equivalent O and six Br atoms. Both K–O bond lengths are 2.69 Å. There are a spread of K–Br bond distances ranging from 3.54–3.82 Å. O is bonded in a distorted linear geometry to two equivalent K and two Br atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) O–Br bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a linear geometry to two equivalent Br atoms. Both I–Br bond lengths are 2.80 Å. In the second I site, I is bonded in a distorted square co-planar geometry to four Br atoms. There are two shorter (2.74 Å) and two longer (3.23 Å) I–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 6-coordinate geometry to three equivalent K, one O, and two I atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three equivalent K, one O, and one I atom.