Materials Data on SrLiLaTi3O9 by Materials Project

Abstract

LiSrLaTi3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent LaO12 cuboctahedra, corners with six equivalent LiO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.77–2.85 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LiO12 cuboctahedra, corners with three equivalent LaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with three equivalent LiO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are nine shorter (2.77 Å) and three longer (2.79 Å) Sr–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent LiO12 cuboctahedra, corners with three equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with three equivalent LiO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.77 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent LiO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with three equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There is three shorter (1.94 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with three equivalent LiO12 cuboctahedra, and faces with three equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is three shorter (1.93 Å) and three longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, faces with three equivalent LiO12 cuboctahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There is three shorter (1.94 Å) and three longer (1.97 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, one Sr2+, two equivalent La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, one Sr2+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, two equivalent Sr2+, one La3+, and two Ti4+ atoms.