Materials Data on BaFe2PbO5 by Materials Project

Abstract

BaFe2PbO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, a cornercorner with one FeO5 trigonal bipyramid, faces with four equivalent BaO12 cuboctahedra, faces with six equivalent FeO6 octahedra, and faces with two equivalent FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.86–3.19 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Fe–O bond distances ranging from 2.00–2.20 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Fe3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three equivalent Fe3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Fe3+, and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Fe3+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 59°.