Materials Data on C2IO by Materials Project

Abstract

C2OI crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of eight 3,4-diiodo-3-cyclobutene-1,2-dione molecules. there are four inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one C and one O atom. The C–C bond length is 1.49 Å. The C–O bond length is 1.21 Å. In the second C site, C is bonded in a distorted T-shaped geometry to two C and one I atom. The C–C bond length is 1.39 Å. The C–I bond length is 2.04 Å. In the third C site, C is bonded in a distorted T-shaped geometry to two C and one I atom. The C–C bond length is 1.50 Å. The C–I bond length is 2.05 Å. In the fourth C site, C is bonded in a distorted single-bond geometry to one C and one O atom. The C–O bond length is 1.22 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a single-bond geometry to one C atom. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one C atom. In the second I site, I is bonded in a single-bond geometry to one C atom.