Materials Data on K4Cu(IO10)2 by Materials Project

Abstract

K4Cu(O10I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.68–3.29 Å. In the second K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 1.84 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a distorted water-like geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.93 Å) O–O bond length. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.26 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 4-coordinate geometry to two K, one Cu, and one I atom. The O–I bond length is 2.00 Å. In the tenth O site, O is bonded in a water-like geometry to one Cu and one I atom. The O–I bond length is 1.94 Å. I is bonded in a distorted trigonal bipyramidal geometry to five O atoms.