Materials Data on C3ICl(OF3)2 by Materials Project

Abstract

C3ICl(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two C3ICl(OF3)2 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one I1- and three F1- atoms. The C–I bond length is 2.27 Å. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one I1- atom. The O–I bond length is 2.26 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and one I1- atom. The O–I bond length is 2.99 Å. I1- is bonded in a 4-coordinate geometry to one C4+, two O2-, and one Cl1- atom. The I–Cl bond length is 2.43 Å. Cl1- is bonded in a 1-coordinate geometry to one I1- and two F1- atoms. There are one shorter (2.98 Å) and one longer (3.39 Å) Cl–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and one Cl1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C4+ and one Cl1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.