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.
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