Materials Data on CsCu2ICl2 by Materials Project

Abstract

CsCu2Cl2I crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.51–3.60 Å. Cu1+ is bonded to two equivalent I1- and two Cl1- atoms to form a mixture of distorted edge and corner-sharing CuI2Cl2 tetrahedra. There are one shorter (2.67 Å) and one longer (2.68 Å) Cu–I bond lengths. Both Cu–Cl bond lengths are 2.38 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms.