Materials Data on Sr4Cu3ClO6 by Materials Project

Abstract

Sr4Cu3O6Cl crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- and two equivalent Cl1- atoms to form a mixture of corner and face-sharing SrCl2O6 hexagonal bipyramids. All Sr–O bond lengths are 2.72 Å. Both Sr–Cl bond lengths are 3.34 Å. Cu+1.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu+1.67+ atoms to form a mixture of distorted corner and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Sr2+ atoms.