Materials Data on La2Ti3O9 by Materials Project

Abstract

La2Ti3O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.37 Å) and three longer (2.60 Å) La–O bond lengths. Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ti4+ atom.