Materials Data on Ba2SmMoO6 by Materials Project

Abstract

Ba2SmMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent SmO6 octahedra, and faces with four equivalent MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.15 Å. Sm2+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.30 Å) and two longer (2.31 Å) Sm–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent SmO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There is two shorter (1.95 Å) and four longer (2.04 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Sm2+, and one Mo6+ atom.