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DOE OSTI2020

Materials Data on CsNbF6 by Materials Project

CsNbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent NbF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are six shorter (3.19 Å) and six longer (3.43 Å) Cs–F bond lengths. Nb5+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All Nb–F bond lengths are 1.94 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs2NbF6 by Materials Project

Cs2NbF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent NbF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with three equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cs–F bond distances ranging from 3.20–3.30 Å. Nb4+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with six equivalent CsF12 cuboctahedra. All Nb–F bond lengths are 2.02 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Nb4+ atom.

36 MATERIALS SCIENCE↗