Materials Data on Tm5Ti5O17 by Materials Project

Abstract

Tm5Ti5O17 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.41 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.26–2.70 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.25–2.50 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.18–2.86 Å. In the fifth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.29–2.52 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 distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–36°. There are a spread of Ti–O bond distances ranging from 1.80–2.29 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 17–41°. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. In the third 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 11–41°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 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 11–30°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 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 12–36°. There are a spread of Ti–O bond distances ranging from 1.89–2.20 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two equivalent Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Tm3+ and two equivalent Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two equivalent Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded to three Tm3+ and one Ti+3.80+ atom to form corner-sharing OTm3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti+3.80+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Tm3+ and two equivalent Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti+3.80+ atoms to form distorted corner-sharing OTm2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti+3.80+ atoms to form distorted corner-sharing OTm2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti+3.80+ atom. In the fourteenth O2- site, O2- is bonded to three Tm3+ and one Ti+3.80+ atom to form corner-sharing OTm3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and two equivalent Ti+3.80+ atoms.