Materials Data on Cu6OF11 by Materials Project

Abstract

Cu6OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form distorted CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. The Cu–O bond length is 1.84 Å. There are a spread of Cu–F bond distances ranging from 1.91–2.42 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Cu–O bond length is 1.84 Å. There are a spread of Cu–F bond distances ranging from 1.93–2.39 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Cu–F bond distances ranging from 1.91–2.41 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Cu–F bond distances ranging from 1.93–2.35 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Cu–F bond distances ranging from 1.90–2.41 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. The Cu–O bond length is 1.99 Å. There are a spread of Cu–F bond distances ranging from 1.95–2.49 Å. O2- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms.