Materials Data on DyErO3 by Materials Project

Abstract

ErDyO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Er3+ is bonded to five O2- atoms to form corner-sharing ErO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.16–2.21 Å. There are two inequivalent Dy3+ sites. In the first 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 2.35–2.72 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 2.30–2.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Er3+ and three Dy3+ atoms to form ODy3Er tetrahedra that share corners with twelve ODyEr3 tetrahedra, edges with three equivalent ODy3Er tetrahedra, and edges with two equivalent ODyEr3 trigonal pyramids. In the second O2- site, O2- is bonded to one Er3+ and three Dy3+ atoms to form distorted ODy3Er tetrahedra that share corners with ten ODy3Er tetrahedra, corners with four equivalent ODyEr3 trigonal pyramids, and edges with four ODyEr3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Er3+ and one Dy3+ atom to form distorted ODyEr3 trigonal pyramids that share corners with nine ODyEr3 tetrahedra, corners with three equivalent ODyEr3 trigonal pyramids, and edges with three equivalent ODy3Er tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Er3+ and one Dy3+ atom to form distorted ODyEr3 tetrahedra that share corners with six equivalent ODy3Er tetrahedra, corners with six equivalent ODyEr3 trigonal pyramids, and edges with three equivalent ODy3Er tetrahedra.