Materials Data on La2Ti3O9 by Materials Project

Abstract

La2Ti3O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with six TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of La–O bond distances ranging from 2.37–2.60 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.55 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with three equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Ti–O bond distances ranging from 1.76–1.91 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with three equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Ti–O bond distances ranging from 1.78–1.88 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with four TiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Ti–O bond distances ranging from 1.79–2.20 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one La3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Ti4+ atom.