Materials Data on Cu2IO8 by Materials Project

Abstract

Cu2O8I crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Cu2O8I sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form CuO5 trigonal bipyramids that share corners with two equivalent IO6 octahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one IO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cu–O bond distances ranging from 1.89–1.98 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.75–2.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one I atom. The O–I bond length is 1.99 Å. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Cu and one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one I atom. The O–I bond length is 1.91 Å. In the fifth O site, O is bonded in a water-like geometry to one Cu and one I atom. The O–I bond length is 1.90 Å. In the sixth O site, O is bonded in a water-like geometry to one Cu and one I atom. The O–I bond length is 1.92 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cu atom. In the eighth O site, O is bonded in a single-bond geometry to one Cu atom. I is bonded to six O atoms to form IO6 octahedra that share corners with two equivalent CuO5 trigonal bipyramids and an edgeedge with one CuO5 trigonal bipyramid.