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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KPF6 by Materials Project

KPF6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra and edges with six equivalent PF6 octahedra. There are six shorter (2.89 Å) and six longer (3.26 Å) K–F bond lengths. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share edges with six 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPF6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPF6 by Materials Project

KPF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share edges with six equivalent KF12 cuboctahedra and edges with six equivalent PF6 octahedra. All K–F bond lengths are 3.09 Å. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share edges with six 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.

36 MATERIALS SCIENCE↗