Materials Data on KPF6 by Materials Project

Abstract

KPF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent PF6 octahedra, edges with six equivalent KF12 cuboctahedra, and faces with two equivalent PF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are six shorter (2.94 Å) and six longer (2.98 Å) K–F bond lengths. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with two equivalent KF12 cuboctahedra. All P–F bond lengths are 1.64 Å. F1- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom.