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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2HfF6 by Materials Project

Rb2HfF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form distorted RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent HfF6 octahedra, faces with eight equivalent RbF12 cuboctahedra, and faces with three equivalent HfF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Rb–F bond distances ranging from 2.97–3.27 Å. Hf4+ is bonded to six equivalent F1- atoms to form HfF6 octahedra that share corners with six equivalent RbF12 cuboctahedra and faces with six equivalent RbF12 cuboctahedra. All Hf–F bond lengths are 2.01 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHfF5 by Materials Project

RbHfF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.29 Å. Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hf–F bond distances ranging from 2.01–2.25 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Hf4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Hf4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗