Materials Data on Ba5Li2(TeO5)3 by Materials Project

Li2Ba5(TeO5)3 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 TeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Li–O bond distances ranging from 2.15–2.29 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 TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.00 Å. 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 TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.03 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six TeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (2.01 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with five equivalent LiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Te–O bond distances ranging from 1.91–2.35 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (1.92 Å) and two longer (2.13 Å) Te–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Te6+ atom.