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DOE OSTI2020

Materials Data on TlPF6 by Materials Project

TlPF6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra and edges with six equivalent PF6 octahedra. There are six shorter (3.17 Å) and six longer (3.18 Å) Tl–F bond lengths. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share edges with six equivalent TlF12 cuboctahedra. All P–F bond lengths are 1.64 Å. F1- is bonded in a single-bond geometry to two equivalent Tl1+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlPF6 by Materials Project

TlPF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share edges with six equivalent TlF12 cuboctahedra and edges with six equivalent PF6 octahedra. All Tl–F bond lengths are 3.17 Å. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share edges with six equivalent TlF12 cuboctahedra. All P–F bond lengths are 1.64 Å. F1- is bonded in a single-bond geometry to two equivalent Tl1+ and one P5+ atom.

36 MATERIALS SCIENCE↗