Materials Data on IClOF by Materials Project

Abstract

OIClF crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two OIClF ribbons oriented in the (1, 0, 0) direction. there are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.85 Å) and one longer (2.44 Å) O–I bond lengths. In the second O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.38 Å) O–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to two O and two F atoms. There is one shorter (1.97 Å) and one longer (2.00 Å) I–F bond length. In the second I site, I is bonded in a square co-planar geometry to two O and two Cl atoms. Both I–Cl bond lengths are 2.38 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one I atom. In the second Cl site, Cl is bonded in a single-bond geometry to one I atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom.