Materials Data on Cu3OF5 by Materials Project

Cu3OF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuO2F4 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–67°. The Cu–O bond length is 1.86 Å. There are a spread of Cu–F bond distances ranging from 1.98–2.27 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to two equivalent O2- and four F1- atoms to form CuO2F4 octahedra that share corners with eight CuOF5 octahedra and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. Both Cu–O bond lengths are 1.88 Å. There are two shorter (1.95 Å) and two longer (2.40 Å) Cu–F bond lengths. In the third Cu+2.33+ site, Cu+2.33+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuOF5 octahedra and edges with two CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Cu–F bond distances ranging from 1.89–2.35 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to two equivalent O2- and four F1- atoms to form CuO2F4 octahedra that share corners with eight CuO2F4 octahedra and edges with two equivalent CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. Both Cu–O bond lengths are 2.06 Å. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–F bond length. O2- is bonded in a distorted trigonal planar geometry to three Cu+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms.