Materials Data on LuGaO3 by Materials Project

Abstract

LuGaO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 octahedra that share corners with six equivalent GaO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. All Lu–O bond lengths are 2.23 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with six equivalent LuO6 octahedra and corners with six equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.92 Å) and three longer (2.00 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Ga3+ atom to form a mixture of edge and corner-sharing OLu3Ga tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.