Materials Data on LuGaCoO4 by Materials Project

Abstract

LuCoGaO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with three equivalent CoO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent LuO6 octahedra. There are three shorter (2.22 Å) and three longer (2.24 Å) Lu–O bond lengths. Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent CoO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Co–O bond distances ranging from 2.00–2.38 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–O bond distances ranging from 1.93–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Co2+ atom to form OLu3Co tetrahedra that share corners with twelve OLu3Co tetrahedra, a cornercorner with one OGa3Co trigonal pyramid, and edges with three equivalent OLu3Ga tetrahedra. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Ga3+ atom to form distorted OLu3Ga tetrahedra that share corners with ten OLu3Co tetrahedra, corners with three equivalent OGa3Co trigonal pyramids, and edges with three equivalent OLu3Co tetrahedra. In the third O2- site, O2- is bonded to one Co2+ and three equivalent Ga3+ atoms to form OGa3Co trigonal pyramids that share corners with four OLu3Co tetrahedra, corners with six equivalent OGa3Co trigonal pyramids, and edges with three equivalent OGaCo3 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Co2+ and one Ga3+ atom to form OGaCo3 tetrahedra that share corners with ten OLu3Co tetrahedra and edges with three equivalent OGa3Co trigonal pyramids.