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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2NaHoF6 by Materials Project

Rb2NaHoF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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, faces with four equivalent NaF6 octahedra, and faces with four equivalent HoF6 octahedra. All Rb–F bond lengths are 3.18 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent HoF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.32 Å. Ho3+ is bonded to six equivalent F1- atoms to form HoF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–F bond lengths are 2.17 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NaHoF6 by Materials Project

Rb2NaHoF6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent HoF6 octahedra. There are a spread of Rb–F bond distances ranging from 3.00–3.38 Å. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent HoF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. All Na–F bond lengths are 2.34 Å. Ho3+ is bonded to six F1- atoms to form HoF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. All Ho–F bond lengths are 2.17 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Ho3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Na1+, and one Ho3+ atom.

36 MATERIALS SCIENCE↗