Materials Data on FeBiO3 by Materials Project

Abstract

BiFeO3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.85 Å) and four longer (2.02 Å) Fe–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.83 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and four equivalent Bi3+ atoms.