Materials Data on Fe3Pb4BrO8 by Materials Project

Abstract

Fe3Pb4O8Br crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two 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 (2.06 Å) Fe–O bond length. In the second 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 equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.12 Å) Fe–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.83 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Pb–O bond lengths are 2.43 Å. All Pb–Br bond lengths are 3.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent 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 distorted linear geometry to two equivalent Fe3+ and four equivalent Pb2+ atoms. Br1- is bonded in a body-centered cubic geometry to eight equivalent Pb2+ atoms.