Materials Data on CuHOF by Materials Project

Abstract

CuOHF is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted edge-sharing CuO3F3 octahedra. There is two shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.97–2.45 Å. H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.54 Å. O2- is bonded to three equivalent Cu2+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OCu3H tetrahedra. F1- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one H1+ atom.