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Results for “Cu-F-H-O”

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuH4(OF)2 by Materials Project

CuH4(OF)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form distorted edge-sharing CuO2F4 octahedra. Both Cu–O bond lengths are 1.92 Å. There are two shorter (1.95 Å) and two longer (2.66 Å) Cu–F bond lengths. H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.62 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. F1- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuHOF by Materials Project

CuOHF is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted edge-sharing CuO3F3 octahedra. There is two shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.97–2.45 Å. H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.54 Å. O2- is bonded to three equivalent Cu2+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OCu3H tetrahedra. F1- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3H2(OF2)2 by Materials Project

Cu3H2(OF2)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 to two equivalent 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 44–57°. There is one shorter (1.97 Å) and one longer (2.02 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.91–2.43 Å. In the second Cu2+ site, Cu2+ 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 49–57°. Both Cu–O bond lengths are 1.94 Å. There are two shorter (1.95 Å) and two longer (2.40 Å) Cu–F bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH4(OF)2 by Materials Project

CuH4(OF)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form distorted edge-sharing CuO2F4 octahedra. Both Cu–O bond lengths are 1.91 Å. There are two shorter (1.96 Å) and two longer (2.58 Å) Cu–F bond lengths. H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.62 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. F1- is bonded in a 4-coordinate geometry to two equivalent Cu2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗