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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbHgF3 by Materials Project

RbHgF3 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 HgF6 octahedra. All Rb–F bond lengths are 3.27 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.31 Å. F1- is bonded to four equivalent Rb1+ and two equivalent Hg2+ atoms to form a mixture of distorted corner, edge, and face-sharing FRb4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2HgF4 by Materials Project

Rb2HgF4 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 2.72–3.33 Å. Hg2+ is bonded to six F1- atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.34 Å) Hg–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Rb1+ and two equivalent Hg2+ atoms to form a mixture of corner, edge, and face-sharing FRb4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second F1- site, F1- is bonded to five equivalent Rb1+ and one Hg2+ atom to form distorted FRb5Hg octahedra that share corners with seventeen FRb4Hg2 octahedra, edges with eight equivalent FRb5Hg octahedra, and faces with four equivalent FRb4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.

36 MATERIALS SCIENCE↗