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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnPbF6 by Materials Project

ZnPbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent PbF6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Zn–F bond lengths are 2.05 Å. Pb4+ is bonded to six equivalent F1- atoms to form PbF6 octahedra that share corners with six equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Pb–F bond lengths are 2.11 Å. F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnPb2F6 by Materials Project

ZnPb2F6 crystallizes in the tetragonal P4_2/ncm space group. The structure is three-dimensional. Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are four shorter (2.03 Å) and two longer (2.13 Å) Zn–F bond lengths. Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.54–2.87 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zn2+ and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗