Materials Data on DyYO3 by Materials Project

Abstract

DyYO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Dy3+ is bonded to five O2- atoms to form corner-sharing DyO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.18–2.23 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.65 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form ODyY3 tetrahedra that share corners with twelve ODy3Y tetrahedra, edges with three equivalent ODyY3 tetrahedra, and edges with two equivalent ODy3Y trigonal pyramids. In the second O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 tetrahedra that share corners with ten ODyY3 tetrahedra, corners with four equivalent ODy3Y trigonal pyramids, and edges with four ODy3Y tetrahedra. In the third O2- site, O2- is bonded to three equivalent Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with nine ODy3Y tetrahedra, corners with three equivalent ODy3Y trigonal pyramids, and edges with three equivalent ODyY3 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Dy3+ and one Y3+ atom to form distorted ODy3Y tetrahedra that share corners with six equivalent ODyY3 tetrahedra, corners with six equivalent ODy3Y trigonal pyramids, and edges with three equivalent ODyY3 tetrahedra.