Materials Data on Cu3H2(OF2)2 by Materials Project

Abstract

Cu3H2(OF2)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 to two equivalent O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There is one shorter (1.97 Å) and one longer (2.02 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.91–2.43 Å. In the second Cu2+ site, Cu2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. Both Cu–O bond lengths are 1.94 Å. There are two shorter (1.95 Å) and two longer (2.40 Å) Cu–F bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Cu2+ atoms.