Materials Data on Pr10Ti9GaO34 by Materials Project

Abstract

Pr10Ti9GaO34 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.58 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.71 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.77 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.50 Å. There are five inequivalent Ti+3.89+ sites. In the first Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Ti–O bond distances ranging from 1.83–2.26 Å. In the second Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of Ti–O bond distances ranging from 1.85–2.29 Å. In the third Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Ti–O bond distances ranging from 1.77–2.37 Å. In the fourth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of Ti–O bond distances ranging from 1.84–2.24 Å. In the fifth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ga–O bond distances ranging from 1.97–2.05 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Ti+3.89+ atoms. In the second O2- site, O2- is bonded to three Pr3+ and one Ti+3.89+ atom to form distorted OPr3Ti tetrahedra that share corners with five OPr2Ti2 tetrahedra and edges with four OPr3Ti tetrahedra. In the third O2- site, O2- is bonded to three Pr3+ and one Ti+3.89+ atom to form distorted OPr3Ti tetrahedra that share corners with seven OPr2Ti2 tetrahedra and edges with three equivalent OPr3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and two Ti+3.89+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti+3.89+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded to three Pr3+ and one Ti+3.89+ atom to form distorted OPr3Ti tetrahedra that share corners with nine OPr2Ti2 tetrahedra and an edgeedge with one OPr3Ti tetrahedra. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti+3.89+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded to two Pr3+ and two Ti+3.89+ atoms to form a mixture of distorted corner and edge-sharing OPr2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti+3.89+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr3+ and two Ti+3.89+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Ti+3.89+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Ti+3.89+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and two Ti+3.89+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Ti+3.89+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Ti+3.89+ atom. In the sixteenth O2- site, O2- is bonded to two Pr3+ and two Ti+3.89+ atoms to form a mixture of distorted corner and edge-sharing OPr2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Pr3+ and two Ti+3.89+ atoms to form distorted edge-sharing OPr2Ti2 tetrahedra.