Materials Data on La2Ti2O5 by Materials Project

Abstract

La2Ti2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.53–3.06 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are four shorter (1.98 Å) and two longer (2.03 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Ti2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two Ti2+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Ti2+ atoms to form distorted face-sharing OLa4Ti2 octahedra.