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Results for “C-Li-O”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiC2O5 by Materials Project

LiCO3CO2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one carbon dioxide molecule and one LiCO3 ribbon oriented in the (1, 0, 0) direction. In the LiCO3 ribbon, Li is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (1.86 Å) and one longer (2.51 Å) Li–O bond lengths. C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.18 Å. There are three inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Li atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one C atom. In the third O site, O is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CO4 by Materials Project

Li4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.86 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.87 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.63 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.38–1.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗