Materials Data on CsReF6 by Materials Project

Abstract

CsReF6 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 ReF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent ReF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are six shorter (3.18 Å) and six longer (3.41 Å) Cs–F bond lengths. Re5+ is bonded to six equivalent F1- atoms to form ReF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All Re–F bond lengths are 1.92 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re5+ atom.