Materials Data on Dy2Y2O5 by Materials Project

Abstract

Dy2Y2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Dy–O bond lengths are 2.39 Å. In the second Dy site, Dy is bonded in a square co-planar geometry to four equivalent O atoms. All Dy–O bond lengths are 2.76 Å. Y is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.17 Å) and one longer (2.60 Å) Y–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Dy and two equivalent Y atoms to form ODy2Y2 tetrahedra that share corners with two equivalent ODy4Y2 octahedra, corners with ten equivalent ODy2Y2 tetrahedra, and edges with five equivalent ODy2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second O site, O is bonded to four equivalent Dy and two equivalent Y atoms to form ODy4Y2 octahedra that share corners with four equivalent ODy4Y2 octahedra, corners with eight equivalent ODy2Y2 tetrahedra, and edges with four equivalent ODy4Y2 octahedra. The corner-sharing octahedral tilt angles are 0°.