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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2SO4 by Materials Project

Li2SO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with eight LiO4 tetrahedra. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SO4 by Materials Project

Li2SO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are two shorter (2.08 Å) and four longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.13 Å) Li–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SO4 by Materials Project

Li2SO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 1.99–2.17 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 1.97–2.56 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 1.97–2.13 Å. In the fourth 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 2.02–2.14 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2S2O7 by Materials Project

Li2S2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five SO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SO4 tetrahedra and corners with four equivalent LiO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.71 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SO4 tetrahedra and corners with six equivalent LiO5 trigonal bipyramids. There is three shorter (1.46 Å) and one longer (1.63 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SO5 by Materials Project

Li2SO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with seven LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one S atom. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Li and one S atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Li and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Li atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSO4 by Materials Project

LiSO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There is one shorter (1.96 Å) and three longer (1.97 Å) Li–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Li and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SO4 by Materials Project

Li2SO4 is Cuprite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four lithium molecules and one LiSO4 framework. In the LiSO4 framework, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. All Li–O bond lengths are 1.86 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. All S–O bond lengths are 1.48 Å. O2- is bonded in a linear geometry to one Li1+ and one S6+ atom.

36 MATERIALS SCIENCE↗