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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3CuO2 by Materials Project

Rb3CuO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–2.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.10 Å. In the third Rb1+ site, Rb1+ is bonded to four O2- atoms to form corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.86–2.99 Å. 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 1-coordinate geometry to five Rb1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuO2 by Materials Project

RbCuO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.83 Å) and four longer (3.00 Å) Rb–O bond lengths. Cu3+ is bonded in a square co-planar 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 Rb1+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuO by Materials Project

RbCuO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.89 Å) and two longer (2.96 Å) Rb–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 Rb1+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing ORb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuO3 by Materials Project

RbCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Rb–O bond lengths are 2.86 Å. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.02 Å. O is bonded to four equivalent Rb and two equivalent Cu atoms to form a mixture of distorted face, edge, and corner-sharing ORb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuO by Materials Project

RbCuO is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Cu1+ and four equivalent O2- atoms to form distorted RbCu6O4 tetrahedra that share corners with four equivalent CuRb6O4 tetrahedra, corners with six equivalent RbCu6O4 tetrahedra, edges with six equivalent CuRb6O4 tetrahedra, and faces with twelve equivalent RbCu6O4 tetrahedra. All Rb–Cu bond lengths are 3.06 Å. All Rb–O bond lengths are 2.65 Å. Cu1+ is bonded to six equivalent Rb1+ and four equivalent O2- atoms to form distorted CuRb6O4 tetrahedra that share corners with four equivalent RbCu6O4 tetrahedra, corners with six equivalent CuRb6O4 tetrahedra, edges with six equivalent RbCu6O4 tetrahedra, and faces with twelve equivalent CuRb6O4 tetrahedra. All Cu–O bond lengths are 2.65 Å. O2- is bonded in a body-centered cubic geometry to four equivalent Rb1+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(CuO5)2 by Materials Project

Rb(CuO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.81 Å) and four longer (3.04 Å) Rb–O bond lengths. Cu is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.61 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb, one Cu, and one O atom. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the third 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 1.25 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗