Materials Data on Ho5Ti5O17 by Materials Project

Abstract

Ho5Ti5O17 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.88 Å. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.73 Å. In the third Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.51 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.84 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.54 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 14–38°. There are a spread of Ti–O bond distances ranging from 1.80–2.26 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 16–40°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 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 11–40°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 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 1.91–2.09 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 14–38°. There are a spread of Ti–O bond distances ranging from 1.88–2.19 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two equivalent Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ho3+ and two equivalent Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded to three Ho3+ and one Ti+3.80+ atom to form corner-sharing OHo3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ti+3.80+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and two equivalent Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ho3+ and two Ti+3.80+ atoms to form distorted corner-sharing OHo2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Ho3+ and two Ti+3.80+ atoms to form distorted corner-sharing OHo2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ti+3.80+ atom. In the fourteenth O2- site, O2- is bonded to three Ho3+ and one Ti+3.80+ atom to form corner-sharing OHo3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and two equivalent Ti+3.80+ atoms.