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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 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↗
DOE OSTI2026

Ionic-Based Electrochemical Gas Sensors for Low-Cost, High-Sensitivity SO2 Detection

Sulfur dioxide (SO2) is a toxic gas associated with adverse health and environmental effects that necessitate reliable monitoring techniques. Here, we report the development of an all-solid-state electrochemical sensor utilizing a lithium borate (Li3BO3) solid electrolyte capable of subppm of SO2 detection. While subppm of SO2 sensing has been previously demonstrated in other solid-state electrolyte systems─such as stabilized zirconia, natrium super ionic conductors (NASICON) under mixed-potential conditions─here we establish Li3BO3 as an alternative solid electrolyte enabling equilibrium potentiometric sensing in an all-solid architecture. This sensor demonstrates a detection limit of at least 0.25 ppm, surpassing the human-olfactory threshold and meeting the rigorous requirements for industrial and personal monitoring applications. The sensing mechanism relies on the formation of Li2SO4 on the electrode surface, as evidenced by multimodal characterization techniques, including Raman spectroscopy, scanning electron microscopy (SEM), and scanning transmission electron microscopy (STEM). The strong linear correlation between the open-circuit potential (OCV) and the logarithm of SO2 concentration between 0.25 and 2 ppm indicates that the response is Nernstian in nature.

Lagunas, Francisco (ORCID:000000026377683X)↗