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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 LiLuO3 by Materials Project

LiLuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent LuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.81 Å. Lu is bonded to twelve equivalent O atoms to form LuO12 cuboctahedra that share corners with twelve equivalent LuO12 cuboctahedra, faces with six equivalent LuO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Lu–O bond lengths are 2.57 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Lu 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↗