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DOE OSTI2020

Materials Data on LiTmO2 by Materials Project

LiTmO2 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 2.22 Å. Tm3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.22 Å) and two longer (2.28 Å) Tm–O bond lengths. O2- is bonded to two equivalent Li1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Tm3 square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiTmO2 by Materials Project

LiTmO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Tm–O bond distances ranging from 2.19–2.30 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 Tm3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Tm3 square pyramids.

36 MATERIALS SCIENCE↗