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DOE OSTI2020

Materials Data on CsLiO by Materials Project

LiOCs crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are two shorter (3.05 Å) and two longer (3.14 Å) Cs–O bond lengths. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.81 Å. O2- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsLiO by Materials Project

LiOCs crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiOCs sheets oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (3.04 Å) and two longer (3.10 Å) Cs–O bond lengths. Li1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. There is two shorter (1.95 Å) and one longer (1.98 Å) Li–O bond length. O2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗