DOE OSTI2020
Zr6Pb(OF11)2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to one O2- and eight F1- atoms. The Zr–O bond length is 2.14 Å. There are a spread of Zr–F bond distances ranging from 2.12–2.53 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.08 Å. There are a spread of Zr–F bond distances ranging from 2.11–2.26 Å. Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.57 Å) and three longer (2.67 Å) Pb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Pb2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms.