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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiO2 by Materials Project

LiO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four equivalent Li and two equivalent O atoms. Both O–O bond lengths are 1.75 Å. In the second O site, O is bonded in a 4-coordinate geometry to four equivalent Li and two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2O2 by Materials Project

Li2O2 is Tetraauricupride structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Li–O bond distances ranging from 2.16–2.18 Å. There are two inequivalent O sites. In the first O site, O is bonded in a body-centered cubic geometry to eight equivalent Li atoms. In the second O site, O is bonded in a body-centered cubic geometry to eight equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiO2 by Materials Project

LiO2 is Fluorite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent O atoms. There are six shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. O is bonded to four equivalent Li atoms to form a mixture of corner and edge-sharing OLi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiO2 by Materials Project

LiO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are six shorter (2.13 Å) and two longer (2.23 Å) Li–O bond lengths. O is bonded in a 4-coordinate geometry to four equivalent Li atoms.

36 MATERIALS SCIENCE↗