Materials Data on Sr2FeBiPbO6 by Materials Project

Abstract

Sr2FePbBiO6 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.76 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 square pyramids that share a cornercorner with one PbO6 octahedra, a cornercorner with one BiO6 octahedra, and corners with four equivalent FeO6 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.91–2.65 Å. Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent PbO6 octahedra, a cornercorner with one FeO6 square pyramid, edges with four equivalent PbO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Pb–O bond distances ranging from 2.37–2.89 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one FeO6 square pyramid, edges with four equivalent PbO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–O bond distances ranging from 2.11–2.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Pb2+, and one Bi3+ atom to form a mixture of corner and edge-sharing OSrBiPb4 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to one Sr2+, one Pb2+, and four equivalent Bi3+ atoms to form OSrBi4Pb octahedra that share corners with five OSrBi4Pb octahedra and edges with eight OSrBiPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Pb2+ atom to form distorted OSr4FePb octahedra that share corners with five OSrBi4Pb octahedra and edges with eight OSrBiPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms.