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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3(FeS2)2 by Materials Project

Li3Fe2S4 crystallizes in the monoclinic C2/c 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 S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–3.22 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four equivalent FeS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.58–2.76 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent FeS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. All Fe–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Li1+ and two equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(FeS2)2 by Materials Project

Li3Fe2S4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with six equivalent FeS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with four equivalent LiS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.45–3.01 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent FeS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.46–2.64 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent LiS5 trigonal bipyramids, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Fe–S bond distances ranging from 2.24–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to three Li1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(FeS2)2 by Materials Project

Li3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with four equivalent LiS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with six equivalent FeS4 tetrahedra, an edgeedge with one LiS6 octahedra, edges with two equivalent LiS5 square pyramids, edges with two equivalent FeS4 tetrahedra, and a faceface with one LiS5 square pyramid. The corner-sharing octahedra tilt angles range from 33–78°. There are a spread of Li–S bond distances ranging from 2.55–2.87 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with eight equivalent LiS5 square pyramids, corners with eight equivalent FeS4 tetrahedra, edges with two equivalent LiS5 square pyramids, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.49–2.98 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent LiS6 octahedra, corners with six equivalent LiS5 square pyramids, an edgeedge with one LiS6 octahedra, edges with two equivalent LiS5 square pyramids, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–71°. There are a spread of Fe–S bond distances ranging from 2.25–2.28 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Fe+2.50+ atoms to form distorted edge-sharing SLi4Fe2 pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗