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DOE OSTI2020

Materials Data on K3CuO2 by Materials Project

K3CuO2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.79–2.88 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.12 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing KO4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.94 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing KO4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.91 Å) K–O bond lengths. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCuO2 by Materials Project

KCuO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.69 Å) and four longer (2.84 Å) K–O bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.85 Å. O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCuO by Materials Project

KCuO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.73 Å) and two longer (2.79 Å) K–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. O2- is bonded to four equivalent K1+ and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing OK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCuO by Materials Project

KCuO is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cu1+ and four equivalent O2- atoms to form distorted KCu6O4 tetrahedra that share corners with four equivalent CuK6O4 tetrahedra, corners with six equivalent KCu6O4 tetrahedra, edges with six equivalent CuK6O4 tetrahedra, and faces with twelve equivalent KCu6O4 tetrahedra. All K–Cu bond lengths are 2.94 Å. All K–O bond lengths are 2.54 Å. Cu1+ is bonded to six equivalent K1+ and four equivalent O2- atoms to form distorted CuK6O4 tetrahedra that share corners with four equivalent KCu6O4 tetrahedra, corners with six equivalent CuK6O4 tetrahedra, edges with six equivalent KCu6O4 tetrahedra, and faces with twelve equivalent CuK6O4 tetrahedra. All Cu–O bond lengths are 2.54 Å. O2- is bonded in a body-centered cubic geometry to four equivalent K1+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuO2 by Materials Project

K2CuO2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) K–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.14 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗