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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Materials Data on Li3FeS3 by Materials Project

Li3FeS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.36–3.05 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with four equivalent FeS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–3.03 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.46 Å) and two longer (2.74 Å) Li–S bond lengths. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent LiS6 octahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–51°. There are a spread of Fe–S bond distances ranging from 2.20–2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and two equivalent Fe3+ atoms to form edge-sharing SLi3Fe2 trigonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3FeS3 by Materials Project

Li3FeS3 crystallizes in the monoclinic P2_1/c 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 S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.66 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.53–3.22 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.80 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.21–2.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe pentagonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and two equivalent Fe3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3FeS3 by Materials Project

Li3FeS3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with five equivalent FeS4 tetrahedra, corners with six LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.64 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with five LiS4 tetrahedra, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.37–2.58 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.50 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.20–2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Fe3+ atom to form distorted corner-sharing SLi4Fe trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Li3FeS3 by Materials Project

Li3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–3.01 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–2.93 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–2.56 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.20–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form distorted corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 28–67°.

36 MATERIALS SCIENCE↗