Materials Data on BaScO2F by Materials Project

Abstract

BaScO2F 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 ScO4F2 octahedra. All Ba–O bond lengths are 2.98 Å. All Ba–F bond lengths are 2.97 Å. Sc3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form ScO4F2 octahedra that share corners with six equivalent ScO4F2 octahedra and faces with eight equivalent BaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.10 Å. Both Sc–F bond lengths are 2.11 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. F1- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms.