Materials Data on La4TiO8 by Materials Project

Abstract

La4TiO8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three 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 2.21–2.72 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 2.27–2.80 Å. In the third 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 2.37–2.48 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.90 Å) and four longer (2.10 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form edge-sharing TiO4 tetrahedra. There is two shorter (1.81 Å) and two longer (1.85 Å) Ti–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom.