Materials Data on Cu3(OF)2 by Materials Project

Abstract

Cu3(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Cu–O bond lengths are 1.89 Å. Both Cu–F bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted edge-sharing CuO3F3 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. There are a spread of Cu–F bond distances ranging from 2.15–2.57 Å. O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 trigonal pyramids. F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.