Materials Data on Pb4IF7 by Materials Project

Abstract

Pb4IF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent I1- and four equivalent F1- atoms. There are two shorter (3.59 Å) and two longer (3.63 Å) Pb–I bond lengths. All Pb–F bond lengths are 2.42 Å. In the second 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 2.56–3.07 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to four equivalent I1- and five F1- atoms. There are two shorter (3.92 Å) and two longer (3.96 Å) Pb–I bond lengths. There are one shorter (2.29 Å) and four longer (2.46 Å) Pb–F bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.55 Å) and four longer (2.69 Å) Pb–F bond lengths. I1- is bonded in a 4-coordinate geometry to eight Pb2+ and eight equivalent F1- atoms. There are four shorter (3.92 Å) and four longer (3.93 Å) I–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Pb2+ and two equivalent I1- atoms. In the second F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Pb2+ atoms.