Materials Data on TiFe2Bi2PbO9 by Materials Project

Abstract

TiFe2PbBi2O9 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are three shorter (1.88 Å) and three longer (2.16 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are three shorter (1.88 Å) and three longer (2.19 Å) Ti–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three shorter (1.98 Å) and three longer (2.16 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are three shorter (1.99 Å) and three longer (2.13 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are three shorter (2.01 Å) and three longer (2.12 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are three shorter (1.97 Å) and three longer (2.17 Å) Fe–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.56 Å) and three longer (2.63 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.59 Å) and three longer (2.63 Å) Pb–O bond lengths. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.56 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.60 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.57 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.64 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom.