DOE OSTI2020
DyGaO3 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 a spread of Dy–O bond distances ranging from 2.28–2.50 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three equivalent GaO5 trigonal bipyramids and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.29–2.37 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one DyO7 pentagonal bipyramid, corners with six equivalent GaO5 trigonal bipyramids, and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.90–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Ga3+ atom to form ODy3Ga tetrahedra that share corners with ten ODy3Ga tetrahedra, corners with two equivalent ODyGa3 trigonal pyramids, edges with three equivalent ODy3Ga tetrahedra, and edges with two equivalent ODyGa3 trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Ga3+ atom to form distorted ODy3Ga tetrahedra that share corners with ten ODy3Ga tetrahedra, corners with four equivalent ODyGa3 trigonal pyramids, edges with three equivalent ODy3Ga tetrahedra, and an edgeedge with one ODyGa3 trigonal pyramid. In the third O2- site, O2- is bonded to one Dy3+ and three equivalent Ga3+ atoms to form distorted ODyGa3 trigonal pyramids that share corners with six equivalent ODy3Ga tetrahedra, corners with six ODyGa3 trigonal pyramids, and edges with three equivalent ODy3Ga tetrahedra. In the fourth O2- site, O2- is bonded to one Dy3+ and three equivalent Ga3+ atoms to form ODyGa3 trigonal pyramids that share corners with six equivalent ODy3Ga tetrahedra, corners with six equivalent ODyGa3 trigonal pyramids, and edges with three equivalent ODy3Ga tetrahedra.