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DOE OSTI2020

Materials Data on LiFe3(SnS4)2 by Materials Project

LiFe3(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are two shorter (2.36 Å) and two longer (2.42 Å) Li–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.45 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are two shorter (2.28 Å) and two longer (2.34 Å) Fe–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.54–2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sn3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sn3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2FeSnS4 by Materials Project

Li2FeSnS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent FeS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.49 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent FeS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.49 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.31 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.46–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra. In the third S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra. In the fourth S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra.

36 MATERIALS SCIENCE↗