Materials Data on Dy2Ti2O7 by Materials Project

Abstract

Dy2Ti2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.72 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.40 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.45 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.60 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Ti–O bond distances ranging from 1.88–2.21 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 26–46°. There are a spread of Ti–O bond distances ranging from 1.83–2.31 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 31–50°. There are a spread of Ti–O bond distances ranging from 1.78–2.28 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 26–50°. There are a spread of Ti–O bond distances ranging from 1.83–2.36 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with four ODy3Ti tetrahedra and an edgeedge with one ODy2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted corner-sharing ODy3Ti tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and two Ti4+ atoms.