Materials Data on Ba5Ti4MoO15 by Materials Project

Ba5Ti4MoO15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.92 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MoO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MoO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) Ba–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four TiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.99–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ti–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.09 Å) Mo–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Mo4+ atoms. Both O–Ba bond lengths are 2.92 Å. Both O–Mo bond lengths are 2.02 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. Both O–Ba bond lengths are 2.88 Å. Both O–Ti bond lengths are 2.02 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Mo4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms.