Materials Data on La4Ti9O24 by Materials Project

Abstract

La4Ti9O24 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of La–O bond distances ranging from 2.36–2.68 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one LaO6 octahedra, corners with two TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent LaO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Ti–O bond distances ranging from 1.84–2.26 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–2.33 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LaO6 octahedra, corners with two TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. There are a spread of Ti–O bond distances ranging from 1.91–2.27 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms.