Materials Data on ZrPb3F10 by Materials Project

Abstract

ZrPb3F10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.18 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.58–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.55 Å) and four longer (2.65 Å) Pb–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and three equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and three Pb2+ atoms.