Materials Data on Ba5Li2U3O15 by Materials Project
Li2Ba5U3O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Li–O bond distances ranging from 2.15–2.32 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent UO6 octahedra. There are eight shorter (3.07 Å) and four longer (3.08 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 three equivalent LiO6 octahedra, and faces with five UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.24 Å. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and four longer (2.07 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO6 octahedra, corners with five equivalent LiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of U–O bond distances ranging from 2.05–2.25 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent LiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.01 Å) and two longer (2.26 Å) U–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four Ba2+, and one U6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two U6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one U6+ atom.