Materials Data on Rb2HfF6 by Materials Project

Abstract

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.