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DOE OSTI2020

Materials Data on LiLuF4 by Materials Project

LiLuF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. All Li–F bond lengths are 1.93 Å. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.20–2.28 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiLuF2 by Materials Project

LiLuF2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent F atoms. There are two shorter (2.47 Å) and two longer (2.50 Å) Li–F bond lengths. Lu is bonded in a distorted hexagonal planar geometry to six equivalent F atoms. There are a spread of Lu–F bond distances ranging from 2.30–2.33 Å. F is bonded in a 5-coordinate geometry to two equivalent Li and three equivalent Lu atoms.

36 MATERIALS SCIENCE↗