Materials Data on SrCuOF2 by Materials Project

Abstract

SrCuOF2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.90 Å. All Sr–F bond lengths are 2.48 Å. Cu2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. Both Cu–O bond lengths are 1.96 Å. All Cu–F bond lengths are 2.12 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu2+ atoms. F1- is bonded to two equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing FSr2Cu2 tetrahedra.