Materials Data on DyInO3 by Materials Project

Abstract

DyInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. 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 six shorter (2.35 Å) and one longer (2.51 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.29–2.43 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one DyO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one In3+ atom to form ODy3In tetrahedra that share corners with twelve ODyIn3 tetrahedra, edges with three equivalent ODy3In tetrahedra, and edges with two equivalent ODyIn3 trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one In3+ atom to form distorted ODy3In tetrahedra that share corners with ten ODy3In tetrahedra, corners with four equivalent ODyIn3 trigonal pyramids, and edges with four ODyIn3 tetrahedra. In the third O2- site, O2- is bonded to one Dy3+ and three equivalent In3+ atoms to form distorted ODyIn3 trigonal pyramids that share corners with nine ODyIn3 tetrahedra, corners with three equivalent ODyIn3 trigonal pyramids, and edges with three equivalent ODy3In tetrahedra. In the fourth O2- site, O2- is bonded to one Dy3+ and three equivalent In3+ atoms to form distorted ODyIn3 tetrahedra that share corners with six equivalent ODy3In tetrahedra, corners with six equivalent ODyIn3 trigonal pyramids, and edges with three equivalent ODy3In tetrahedra.