Materials Data on Sr2CuClO2 by Materials Project

Abstract

Sr2CuO2Cl crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. There are two shorter (2.42 Å) and one longer (2.43 Å) Sr–O bond lengths. There are a spread of Sr–Cl bond distances ranging from 3.15–3.19 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to three equivalent Sr2+ and one Cu1+ atom to form OSr3Cu tetrahedra that share corners with three equivalent ClSr6 octahedra, corners with seven equivalent OSr3Cu tetrahedra, and edges with three equivalent ClSr6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. Cl1- is bonded to six equivalent Sr2+ atoms to form distorted ClSr6 octahedra that share corners with six equivalent OSr3Cu tetrahedra, edges with six equivalent ClSr6 octahedra, and edges with six equivalent OSr3Cu tetrahedra.