Materials Data on Fe6Pb(SO7)4 by Materials Project

Abstract

Fe6Pb(SO7)4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Fe6Pb(SO7)4 sheets oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two SO4 tetrahedra, and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Fe–O bond distances ranging from 1.83–2.15 Å. Pb is bonded to twelve O atoms to form PbO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are six shorter (2.80 Å) and six longer (2.84 Å) Pb–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.45 Å) and three longer (1.51 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe, one Pb, and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Fe and one Pb atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.