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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu3OF5 by Materials Project

Cu3OF5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three 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 a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. The Cu–O bond length is 1.95 Å. There are a spread of Cu–F bond distances ranging from 1.95–2.19 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. The Cu–O bond length is 1.87 Å. There are a spread of Cu–F bond distances ranging from 1.94–2.28 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. The Cu–O bond length is 1.84 Å. There are a spread of Cu–F bond distances ranging from 1.91–2.35 Å. O2- is bonded in a 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 distorted trigonal planar 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3OF5 by Materials Project

Cu3OF5 is zeta iron carbide-derived structured and 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 a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Cu–O bond length is 1.87 Å. There are a spread of Cu–F bond distances ranging from 1.96–2.19 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Cu–O bond length is 1.87 Å. There are a spread of Cu–F bond distances ranging from 1.92–2.35 Å. In the third Cu+2.33+ site, Cu+2.33+ 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 46–53°. There are a spread of Cu–F bond distances ranging from 1.85–2.33 Å. In the fourth Cu+2.33+ site, Cu+2.33+ 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 46–52°. Both Cu–O bond lengths are 1.97 Å. There are two shorter (1.97 Å) and two longer (2.03 Å) Cu–F bond lengths. O2- is bonded in a 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3OF5 by Materials Project

Cu3OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. The Cu–O bond length is 1.82 Å. There are a spread of Cu–F bond distances ranging from 1.91–2.33 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to two 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 43–56°. There is one shorter (1.86 Å) and one longer (1.96 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.33 Å. 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 CuO2F4 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Cu–F bond distances ranging from 1.88–2.34 Å. In the fourth Cu+2.33+ site, Cu+2.33+ 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 CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Cu–O bond length is 1.96 Å. There are a spread of Cu–F bond distances ranging from 1.97–2.37 Å. In the fifth 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 CuOF5 octahedra and edges with two CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Cu–O bond length is 1.86 Å. There are a spread of Cu–F bond distances ranging from 1.97–2.21 Å. In the sixth 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 44–57°. The Cu–O bond length is 1.83 Å. There are a spread of Cu–F bond distances ranging from 1.88–2.35 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate 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 trigonal planar 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. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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 a mixture of distorted edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. The Cu–O bond length is 1.85 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.44 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. The Cu–O bond length is 1.86 Å. There are a spread of Cu–F bond distances ranging from 1.95–2.32 Å. In the third Cu+2.33+ site, Cu+2.33+ 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 44–54°. Both Cu–O bond lengths are 1.89 Å. There are two shorter (2.09 Å) and two longer (2.11 Å) Cu–F bond lengths. In the fourth Cu+2.33+ site, Cu+2.33+ 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 45–62°. There are four shorter (1.93 Å) and two longer (2.27 Å) Cu–F bond lengths. O2- is bonded in a 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 3-coordinate geometry to three Cu+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar 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 distorted trigonal planar 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗