Materials Data on Cu4OF6 by Materials Project

Abstract

Cu4OF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.90 Å. There are a spread of Cu–F bond distances ranging from 1.88–2.62 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.97 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.73 Å. In the third Cu2+ site, Cu2+ is bonded to one O2- and four F1- atoms to form corner-sharing CuOF4 trigonal bipyramids. The Cu–O bond length is 1.92 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.09 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.95 Å. There are a spread of Cu–F bond distances ranging from 1.93–2.63 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Cu–O bond length is 1.91 Å. There are a spread of Cu–F bond distances ranging from 1.88–2.63 Å. In the sixth Cu2+ site, Cu2+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing CuOF4 square pyramids. The Cu–O bond length is 1.98 Å. There are a spread of Cu–F bond distances ranging from 1.89–2.24 Å. In the seventh Cu2+ site, Cu2+ is bonded to one O2- and four F1- atoms to form corner-sharing CuOF4 trigonal bipyramids. The Cu–O bond length is 1.92 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.08 Å. In the eighth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.94 Å. There are a spread of Cu–F bond distances ranging from 1.94–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Cu2+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the sixth F1- site, F1- is bonded in a distorted L-shaped geometry to three Cu2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms.