Materials Data on BaLa4Ti4O15 by Materials Project

Abstract

BaLa4Ti4O15 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ba–O bond distances ranging from 2.71–3.10 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.96 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to six O2- atoms. All La–O bond lengths are 2.52 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.74 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.44 Å) and three longer (2.55 Å) La–O bond lengths. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.86 Å) and three longer (2.17 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (1.85 Å) and three longer (2.18 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There is three shorter (1.94 Å) and three longer (2.03 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There is three shorter (1.94 Å) and three longer (2.04 Å) Ti–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two La3+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Ti4+ atom.