Materials Data on BaFeO2F by Materials Project

Abstract

BaFeO2F is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form BaO8F4 cuboctahedra that share corners with twelve equivalent BaO8F4 cuboctahedra, faces with six equivalent BaO8F4 cuboctahedra, and faces with eight equivalent FeO4F2 octahedra. All Ba–O bond lengths are 2.93 Å. All Ba–F bond lengths are 2.87 Å. Fe3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with six equivalent FeO4F2 octahedra and faces with eight equivalent BaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.03 Å. Both Fe–F bond lengths are 2.11 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Fe3+ atoms. F1- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Fe3+ atoms.