Materials Data on La2Ti3O9 by Materials Project

Abstract

La2Ti3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.86 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.68 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 two equivalent TiO6 octahedra, corners with two equivalent TiO4 tetrahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 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 a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ti–O bond distances ranging from 1.76–1.91 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ti–O bond distances ranging from 1.79–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. 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 distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms.