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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↗