Materials Data on Ba(FeO2)2 by Materials Project

Abstract

BaFe2O4 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.93 Å) and three longer (3.18 Å) Ba–O bond lengths. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.90 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Fe3+ atoms.