Materials Data on Cu2OF2 by Materials Project

Abstract

Cu2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner, edge, and face-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There is one shorter (1.96 Å) and one longer (2.00 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.99–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner, edge, and face-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–75°. There is one shorter (1.92 Å) and one longer (1.99 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.02–2.29 Å. In the third Cu2+ site, Cu2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of distorted corner, edge, and face-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. There is one shorter (1.92 Å) and one longer (1.98 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form distorted edge-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cu2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.