Materials Data on FePb2Cl3O5 by Materials Project

FePb2O5Cl3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one FePb2O5Cl3 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with two equivalent PbCl2O4 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four O and two Cl atoms to form distorted PbCl2O4 octahedra that share edges with two equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.12–2.37 Å. There are one shorter (2.47 Å) and one longer (2.57 Å) Pb–Cl bond lengths. In the second Pb site, Pb is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.51 Å. There are one shorter (2.51 Å) and one longer (2.87 Å) Pb–Cl bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Pb atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Pb atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one Pb atom. In the fourth O site, O is bonded in a distorted water-like geometry to two equivalent Fe and one Pb atom. In the fifth O site, O is bonded in a water-like geometry to two Pb atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Pb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Pb atom. In the third Cl site, Cl is bonded in a distorted L-shaped geometry to two Pb atoms.