Materials Data on Tb5Ti5O17 by Materials Project

Abstract

Tb5Ti5O17 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.84 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.95 Å. In the third Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.53 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.23–2.80 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.97 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 12–37°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 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 12–37°. There are a spread of Ti–O bond distances ranging from 1.82–2.23 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 14–39°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–39°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 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 11–30°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and two equivalent Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the third O2- site, O2- is bonded to two equivalent Tb3+ and two Ti+3.80+ atoms to form distorted corner-sharing OTb2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti+3.80+ atom. In the seventh O2- site, O2- is bonded to three Tb3+ and one Ti+3.80+ atom to form corner-sharing OTb3Ti tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Tb3+ and two Ti+3.80+ atoms to form distorted corner-sharing OTb2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded to three Tb3+ and one Ti+3.80+ atom to form corner-sharing OTb3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti+3.80+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and two equivalent Ti+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Tb3+ and two equivalent Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Tb3+ and two equivalent Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two equivalent Ti+3.80+ atoms.