Materials Data on La3Ti4O12 by Materials Project

Abstract

La3Ti4O12 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.52–3.05 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.48–3.11 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.73 Å. Ti+3.75+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–26°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two equivalent Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two equivalent Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two equivalent Ti+3.75+ atoms.