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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiLuO2 by Materials Project

LiLuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LuO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.32 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Lu–O bond lengths are 2.22 Å. O2- is bonded to three equivalent Li1+ and three equivalent Lu3+ atoms to form a mixture of edge and corner-sharing OLi3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLuO2 by Materials Project

LiLuO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.19 Å. Lu3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (2.19 Å) and two longer (2.25 Å) Lu–O bond lengths. O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLuO2 by Materials Project

LiLuO2 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Lu–O bond distances ranging from 2.17–2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Lu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Lu3 square pyramids.

36 MATERIALS SCIENCE↗