DOI: 10.17188/1203124
title: Materials Data on La5Ti5O17 by Materials Project

description: La5Ti5O17 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five 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 2.48–2.94 Å. In the second 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 2.50–2.80 Å. In the third 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 2.47–2.95 Å. In the fourth 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 2.40–2.70 Å. In the fifth 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 2.40–2.73 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–34°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–34°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–26°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–36°. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–36°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two Ti+3.80+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded to three La3+ and one Ti+3.80+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti+3.80+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti+3.80+ atom. In the fourteenth O2- site, O2- is bonded to three La3+ and one Ti+3.80+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent La3+ and two Ti+3.80+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra.