Materials Data on KCu2(SO5)2 by Materials Project

Abstract

KCu2(SO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.89–2.97 Å. Cu is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.80 Å) and two longer (1.91 Å) Cu–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one S atom. In the second O site, O is bonded in a single-bond geometry to one K and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one K, one Cu, and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu atoms.