Materials Data on YLuO3 by Materials Project
(Y0.5Lu0.5)2O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are three shorter (2.12 Å) and two longer (2.18 Å) Lu–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent LuO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY3Lu tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Lu3+ atoms.