Materials Data on AcCuO2F by Materials Project

Abstract

AcCuO2F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ac3+ is bonded to four equivalent O2- and four equivalent F1- atoms to form distorted AcO4F4 cuboctahedra that share corners with four equivalent AcO4F4 cuboctahedra, edges with six equivalent AcO4F4 cuboctahedra, and edges with eight equivalent CuO4F2 octahedra. All Ac–O bond lengths are 2.62 Å. All Ac–F bond lengths are 2.82 Å. Cu2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with six equivalent CuO4F2 octahedra and edges with eight equivalent AcO4F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Cu–O bond lengths are 2.03 Å. Both Cu–F bond lengths are 2.04 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ac3+ and two equivalent Cu2+ atoms. F1- is bonded in a distorted linear geometry to four equivalent Ac3+ and two equivalent Cu2+ atoms.