Materials Data on TiFe3Bi3PbO12 by Materials Project

Abstract

TiFe3PbBi3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.05 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.03 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.08 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.07 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.57 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.62 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.55 Å. There are twelve 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 2-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate 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. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Pb2+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+, one Pb2+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Pb2+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and two Bi3+ atoms.