Materials Data on Cu3(I3O10)2 by Materials Project
Cu3(O10I3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu3(O10I3)2 sheet oriented in the (1, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu site, Cu is bonded to five O atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.01 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.86 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 bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the sixth 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 seventh O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.