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DOE OSTI2020

Materials Data on Li2CO3 by Materials Project

Li2CO3 is Clathrate-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Li1+ and one C4+ atom to form a mixture of distorted corner and edge-sharing OLi3C tetrahedra.

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DOE OSTI2020

Materials Data on Li(CO)2 by Materials Project

Li(CO)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Li(CO)2 ribbons oriented in the (0, 0, 1) direction. Li is bonded to four O atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.27 Å. In the second C site, C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.26 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one C atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one C atom.

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DOE OSTI2020

Materials Data on Li4CO4 by Materials Project

Li4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.88 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.40–1.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-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 5-coordinate geometry to four Li1+ and one C4+ 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the second 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 1.96–2.23 Å. 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 1.98–2.34 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.42 Å) and one longer (1.43 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one C4+ 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.17 Å. 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 1.98–2.43 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.41–1.45 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 1-coordinate geometry to six Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4CO4 by Materials Project

Li4CO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.15 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.41 Å) and two longer (1.43 Å) C–O bond length. There are two 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4CO4 by Materials Project

Li4CO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.05 Å) and three longer (2.26 Å) Li–O bond lengths. In the second 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 1.99–2.34 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.43 Å) and one longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six equivalent Li1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4CO4 by Materials Project

Li4CO4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Li4CO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.32 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.40 Å) and two longer (1.44 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Li1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4CO4 by Materials Project

Li4CO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.42 Å. O2- is bonded in a 1-coordinate geometry to four equivalent Li1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2CO3 by Materials Project

Li2CO3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form a mixture of corner, edge, and face-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Li–O bond lengths are 2.16 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a 1-coordinate geometry to four equivalent Li1+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4CO4 by Materials Project

Li4CO4 is Matlockite-like structured and 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.19 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (1.93 Å) and one longer (2.18 Å) Li–O bond lengths. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. There are a spread of C–O bond distances ranging from 1.41–1.44 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 4-coordinate geometry to four Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four 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

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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

36 MATERIALS SCIENCE↗