Materials Data on CuO2F by Materials Project

Abstract

CuO2F crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cu is bonded to three O and three equivalent F atoms to form a mixture of edge and corner-sharing CuO3F3 octahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (1.95 Å) and two longer (2.06 Å) Cu–O bond lengths. There are one shorter (2.05 Å) and two longer (2.10 Å) Cu–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one O atom. The O–O bond length is 1.34 Å. F is bonded in a distorted trigonal planar geometry to three equivalent Cu atoms.