Materials Data on Lu2Ga2O5 by Materials Project

Abstract

Lu2Ga2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Lu–O bond lengths are 2.50 Å. In the second Lu3+ site, Lu3+ is bonded to twelve O2- atoms to form LuO12 cuboctahedra that share corners with four equivalent LuO12 cuboctahedra, faces with four equivalent LuO12 cuboctahedra, and faces with eight equivalent GaO5 square pyramids. There are eight shorter (2.64 Å) and four longer (2.75 Å) Lu–O bond lengths. Ga2+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five equivalent GaO5 square pyramids and faces with four equivalent LuO12 cuboctahedra. There is four shorter (1.96 Å) and one longer (2.01 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Lu3+ and two equivalent Ga2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Lu3+ and two equivalent Ga2+ atoms.