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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↗

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↗