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All sourcesNASA NTRSDOE OSTI
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 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 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 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 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↗