Search NASA⌕ Search

SEARCH · Search NASA

Results for “Cu-F-O”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu2OF2 by Materials Project

Cu2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner, edge, and face-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There is one shorter (1.96 Å) and one longer (2.00 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.99–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner, edge, and face-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–75°. There is one shorter (1.92 Å) and one longer (1.99 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.02–2.29 Å. In the third Cu2+ site, Cu2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of distorted corner, edge, and face-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. There is one shorter (1.92 Å) and one longer (1.98 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form distorted edge-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cu2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2OF2 by Materials Project

Cu2OF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two O2- and two F1- atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Cu–O bond length. There is one shorter (1.91 Å) and one longer (1.93 Å) Cu–F bond length. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.95 Å) and one longer (1.99 Å) Cu–F bond length. In the third Cu2+ site, Cu2+ is bonded in a linear geometry to two F1- atoms. There are one shorter (2.00 Å) and one longer (2.02 Å) Cu–F bond lengths. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two O2- and two F1- atoms. There is one shorter (1.92 Å) and one longer (1.93 Å) Cu–O bond length. There is one shorter (1.88 Å) and one longer (1.90 Å) Cu–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Cu2+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Cu2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu2+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two 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 distorted bent 120 degrees geometry to two Cu2+ atoms.

36 MATERIALS SCIENCE↗
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 Cu6OF11 by Materials Project

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 six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Cu–F bond distances ranging from 1.91–2.34 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 CuF6 octahedra and edges with two equivalent CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Cu–O bond length is 1.82 Å. There are a spread of Cu–F bond distances ranging from 1.92–2.37 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 45–56°. There are four shorter (1.92 Å) and two longer (2.35 Å) Cu–F bond lengths. In the fourth 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 47–54°. There are a spread of Cu–F bond distances ranging from 1.94–2.31 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to two equivalent O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with eight CuF6 octahedra and edges with two equivalent CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is one shorter (1.88 Å) and one longer (2.07 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.97–2.45 Å. In the sixth 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 46–54°. There are a spread of Cu–F bond distances ranging from 1.93–2.28 Å. O2- is bonded in a 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 distorted trigonal planar 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 3-coordinate 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 2-coordinate geometry to three Cu+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar 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 distorted trigonal planar 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.

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 Cu6OF11 by Materials Project

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 six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Cu–F bond distances ranging from 1.91–2.37 Å. In the second 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 CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Cu–O bond length is 2.07 Å. There are a spread of Cu–F bond distances ranging from 1.95–2.43 Å. In the third 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 43–56°. The Cu–O bond length is 1.85 Å. There are a spread of Cu–F bond distances ranging from 1.93–2.36 Å. In the fourth 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 CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Cu–O bond length is 1.87 Å. There are a spread of Cu–F bond distances ranging from 1.96–2.29 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 47–56°. There are a spread of Cu–F bond distances ranging from 1.94–2.35 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Cu–F bond distances ranging from 1.92–2.36 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 3-coordinate geometry to three Cu+2.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate 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 distorted trigonal planar geometry to three Cu+2.17+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar 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 distorted trigonal planar geometry to three Cu+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2OF2 by Materials Project

Cu2OF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Cu–O bond lengths are 1.91 Å. Both Cu–F bond lengths are 1.94 Å. O2- is bonded to four equivalent Cu2+ atoms to form distorted corner-sharing OCu4 tetrahedra. F1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(OF)2 by Materials Project

Cu3(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.94 Å) and one longer (1.96 Å) Cu–O bond length. There is one shorter (1.95 Å) and one longer (1.98 Å) Cu–F bond length. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There is one shorter (1.94 Å) and two longer (1.95 Å) Cu–O bond length. There are one shorter (1.99 Å) and one longer (2.49 Å) Cu–F bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.64 Å. There are one shorter (2.37 Å) and one longer (2.53 Å) Cu–F bond lengths. In the fourth Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. There are one shorter (1.99 Å) and one longer (2.52 Å) Cu–F bond lengths. In the fifth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.02–2.47 Å. In the sixth Cu2+ site, Cu2+ is bonded to three O2- and two F1- atoms to form edge-sharing CuO3F2 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–1.98 Å. There are one shorter (1.99 Å) and one longer (2.22 Å) Cu–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of distorted corner and edge-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Cu2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to two 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 4-coordinate geometry to four Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(OF)2 by Materials Project

Cu3(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Cu–O bond lengths are 1.89 Å. Both Cu–F bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted edge-sharing CuO3F3 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. There are a spread of Cu–F bond distances ranging from 2.15–2.57 Å. O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 trigonal pyramids. F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2OF2 by Materials Project

Cu2OF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to two O2- and three F1- atoms to form distorted CuO2F3 trigonal bipyramids that share corners with four CuO3F3 octahedra, an edgeedge with one CuO2F4 octahedra, and an edgeedge with one CuO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 41–62°. There is one shorter (1.94 Å) and one longer (1.96 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.35 Å. In the second Cu2+ site, Cu2+ is bonded to three O2- and three F1- atoms to form distorted CuO3F3 octahedra that share corners with two CuO2F4 octahedra, a cornercorner with one CuO2F3 trigonal bipyramid, and an edgeedge with one CuO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Cu–O bond distances ranging from 1.91–2.20 Å. There are a spread of Cu–F bond distances ranging from 2.03–2.49 Å. In the third Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form CuO2F4 octahedra that share a cornercorner with one CuO2F3 trigonal bipyramid, edges with two CuO2F4 octahedra, and an edgeedge with one CuO2F4 pentagonal pyramid. There is one shorter (1.99 Å) and one longer (2.00 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.11–2.18 Å. In the fourth Cu2+ site, Cu2+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share a cornercorner with one CuO2F4 octahedra, a cornercorner with one CuO2F4 pentagonal pyramid, a cornercorner with one CuO2F3 trigonal bipyramid, and an edgeedge with one CuO2F4 octahedra. The corner-sharing octahedral tilt angles are 43°. The Cu–O bond length is 1.91 Å. There are a spread of Cu–F bond distances ranging from 2.08–2.26 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.99 Å. There are a spread of Cu–F bond distances ranging from 2.10–2.51 Å. In the sixth Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form distorted CuO2F4 pentagonal pyramids that share corners with two CuOF5 octahedra, edges with four CuO3F3 octahedra, and an edgeedge with one CuO2F3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–54°. There is one shorter (1.97 Å) and one longer (2.00 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.09–2.24 Å. In the seventh Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with three CuO3F3 octahedra, a cornercorner with one CuO2F3 trigonal bipyramid, edges with two CuO2F4 octahedra, and an edgeedge with one CuO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 43–64°. There is one shorter (1.96 Å) and one longer (1.99 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.36 Å. In the eighth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.45 Å. There are a spread of Cu–F bond distances ranging from 1.91–2.18 Å. In the ninth Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.88 Å) and one longer (2.01 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.01–2.38 Å. In the tenth Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with three CuO3F3 octahedra, edges with two CuO2F4 octahedra, and an edgeedge with one CuO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–64°. There is one shorter (1.94 Å) and one longer (2.01 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.44 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.92 Å. There are a spread of Cu–F bond distances ranging from 1.95–2.45 Å. In the twelfth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.95 Å) and one longer (1.97 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.95–2.36 Å. In the thirteenth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.96–2.62 Å. In the fourteenth Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form CuO2F4 octahedra that share a cornercorner with one CuO2F4 octahedra, a cornercorner with one CuO2F4 pentagonal pyramid, an edgeedge with one CuO2F4 octahedra, and an edgeedge with one CuO2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There is one shorter (1.92 Å) and one longer (1.99 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.00–2.26 Å. In the fifteenth Cu2+ site, Cu2+ is bonded in a 6-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 1.95–2.51 Å. In the sixteenth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.90 Å) and one longer (2.56 Å) Cu–O bond lengths. There are a spread of Cu–F bond distances ranging from 2.01–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form OCu4 tetrahedra that share corners with four OCu4 tetrahedra, corners with two FCu4 trigonal pyramids, and an edgeedge with one FCu4 trigonal pyramid. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Cu2+ atoms. In the third O2- site, O2- is bonded to four Cu2+ atoms to form distorted OCu4 tetrahedra that share a cornercorner with one OCu4 tetrahedra, corners with three FCu4 trigonal pyramids, an edgeedge with one OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Cu2+ atoms to form OCu4 tetrahedra that share a cornercorner with one OCu4 tetrahedra, corners with two FCu4 trigonal pyramids, an edgeedge with one OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid. In the fifth O2- site, O2- is bonded to four Cu2+ atoms to form distorted OCu4 tetrahedra that share a cornercorner with one OCu4 tetrahedra, corners with two FCu4 trigonal pyramids, an edgeedge with one OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid. In the sixth O2- site, O2- is bonded to four Cu2+ atoms to form distorted OCu4 tetrahedra that share a cornercorner with one OCu4 tetrahedra, corners with two FCu4 trigonal pyramids, and an edgeedge with one FCu4 trigonal pyramid. In the seventh O2- site, O2- is bonded to four Cu2+ atoms to form distorted OCu4 tetrahedra that share corners with two OCu4 tetrahedra, corners with two FCu4 trigonal pyramids, an edgeedge with one OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Cu2+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the fourth F1- site, F1- is bonded to four Cu2+ atoms to form distorted FCu4 trigonal pyramids that share corners with two OCu4 tetrahedra, a cornercorner with one FCu4 trigonal pyramid, edges with three OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the eighth F1- site, F1- is bonded to four Cu2+ atoms to form distorted FCu4 trigonal pyramids that share corners with four OCu4 tetrahedra, corners with three FCu4 trigonal pyramids, and an edgeedge with one OCu4 tetrahedra. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the fourteenth F1- site, F1- is bonded to four Cu2+ atoms to form distorted FCu4 trigonal pyramids that share corners with five OCu4 tetrahedra, a cornercorner with one FCu4 trigonal pyramid, an edgeedge with one OCu4 tetrahedra, and edges with two FCu4 trigonal pyramids. In the fifteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Cu2+ atoms. In the sixteenth F1- site, F1- is bonded to four Cu2+ atoms to form distorted FCu4 trigonal pyramids that share corners with two OCu4 tetrahedra, a cornercorner with one FCu4 trigonal pyramid, an edgeedge with one OCu4 tetrahedra, and an edgeedge with one FCu4 trigonal pyramid.

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 Cu6OF11 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4OF6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6OF11 by Materials Project

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 six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Cu–F bond distances ranging from 1.93–2.32 Å. In the second 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 49–53°. There are a spread of Cu–F bond distances ranging from 1.94–2.30 Å. In the third 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 CuF6 octahedra and edges with two equivalent CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Cu–O bond length is 1.84 Å. There are a spread of Cu–F bond distances ranging from 1.92–2.36 Å. In the fourth 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 45–54°. There are a spread of Cu–F bond distances ranging from 1.95–2.30 Å. In the fifth 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 49–52°. There are a spread of Cu–F bond distances ranging from 1.96–2.24 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to two equivalent O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with eight CuF6 octahedra and edges with two equivalent CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is one shorter (1.88 Å) and one longer (2.03 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.97–2.42 Å. O2- is bonded in a 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 distorted trigonal planar geometry to three Cu+2.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate 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 distorted trigonal planar 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 distorted trigonal planar geometry to three Cu+2.17+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to three Cu+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuO2F by Materials Project

CuO2F crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of two CuO2F sheets oriented in the (0, 1, 0) direction. Cu is bonded in a square co-planar geometry to two equivalent O and two equivalent F atoms. Both Cu–O bond lengths are 1.87 Å. Both Cu–F bond lengths are 1.93 Å. O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.31 Å. F is bonded in a bent 120 degrees geometry to two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuO2F by Materials Project

CuO2F crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu is bonded to three O and three equivalent F atoms to form a mixture of edge and corner-sharing CuO3F3 octahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (1.95 Å) and two longer (2.07 Å) Cu–O bond lengths. There are one shorter (2.00 Å) and two longer (2.11 Å) Cu–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. F is bonded in a distorted trigonal planar geometry to three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuO2F by Materials Project

CuO2F crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cu is bonded to three O and three equivalent F atoms to form a mixture of edge and corner-sharing CuO3F3 octahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (1.95 Å) and two longer (2.06 Å) Cu–O bond lengths. There are one shorter (2.05 Å) and two longer (2.10 Å) Cu–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one O atom. The O–O bond length is 1.34 Å. F is bonded in a distorted trigonal planar geometry to three equivalent Cu 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↗