Materials Data on La5Ti4FeO17 by Materials Project

Abstract

La5Ti4FeO17 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.92 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.78 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 2.52–2.78 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–33°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–33°. There are a spread of Ti–O bond distances ranging from 1.85–2.07 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded to three equivalent La3+ and one Ti4+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two Ti4+ atoms.