Materials Data on Sr2Cu(ClO)2 by Materials Project

Abstract

Sr2CuO2Cl2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to four O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing SrCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.47 Å. Both Sr–Cl bond lengths are 3.06 Å. Cu2+ is bonded in a square co-planar geometry to four Cl1- atoms. All Cu–Cl bond lengths are 2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Cu2+ atoms. Both Cl–Sr bond lengths are 3.06 Å.