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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.

36 MATERIALS SCIENCE↗
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.

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 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 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 to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with three equivalent CO4 tetrahedra, and a faceface with one CO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (2.23 Å) and three longer (2.48 Å) Li–O bond lengths. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.37 Å) and three 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 distorted trigonal pyramidal geometry to three 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 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 1.90–2.13 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 1.90–2.12 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. All C–O bond lengths are 1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-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 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 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.24 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 1.98–2.27 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. All C–O bond lengths are 1.42 Å. There are two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CO4 by Materials Project

Li4CO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.22 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.32 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 2.09–2.33 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.38–1.46 Å. There are three 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 1-coordinate geometry to three 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 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

Li4CO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent CO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 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 1.98–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.41 Å. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share corners with four equivalent LiO4 trigonal pyramids. There are a spread of C–O bond distances ranging from 1.39–1.46 Å. There are four 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 6-coordinate geometry to five Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCO2 by Materials Project

LiCO2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.11 Å. In the third 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 1.94–2.29 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C3+ 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↗