Materials Data on Fe3Pb4ClO8 by Materials Project

Abstract

Pb4Fe3O8Cl crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.89 Å) and four longer (2.05 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.89 Å) and four longer (2.05 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.67–2.84 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Pb–O bond lengths are 2.44 Å. All Pb–Cl bond lengths are 3.37 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.69–2.83 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Pb–O bond lengths are 2.43 Å. All Pb–Cl bond lengths are 3.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Fe3+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ and four equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Pb2+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight Pb2+ atoms.