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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbCuF3 by Materials Project

RbCuF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. All Rb–F bond lengths are 2.93 Å. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.07 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuF3 by Materials Project

RbCuF3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are eight shorter (2.96 Å) and four longer (3.06 Å) Rb–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.90–2.42 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CuF4 by Materials Project

Rb2CuF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.00 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.12 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing FRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second F1- site, F1- is bonded to five equivalent Rb1+ and one Cu2+ atom to form distorted FRb5Cu octahedra that share corners with seventeen FRb4Cu2 octahedra, edges with eight equivalent FRb5Cu octahedra, and faces with four equivalent FRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

36 MATERIALS SCIENCE↗