Materials Data on Pr2Ti2O7 by Materials Project

Abstract

Pr2Ti2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first 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 2.35–2.48 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 2.42–2.69 Å. In the third 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 2.37–2.89 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 2.38–2.62 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. There are a spread of Ti–O bond distances ranging from 1.78–2.36 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There are a spread of Ti–O bond distances ranging from 1.86–2.29 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–45°. There are a spread of Ti–O bond distances ranging from 1.82–2.37 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–41°. There are a spread of Ti–O bond distances ranging from 1.83–2.33 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to three Pr3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OPr3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three Pr3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OPr3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded to three Pr3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OPr3Ti tetrahedra. In the seventh O2- site, O2- is bonded to two Pr3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded to two Pr3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to two Pr3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ti2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and two Ti4+ atoms.