Materials Data on Dy2Ti2O7 by Materials Project

Abstract

Dy2Ti2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. All Dy–O bond lengths are 2.23 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.71 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.92 Å) and four longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ti–O bond distances ranging from 2.20–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing ODy2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing ODy2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Dy3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra.