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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li5FeS4 by Materials Project

Li5FeS4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn 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 two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Li–S bond lengths. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 64–67°. In the second 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 Li5FeS4 by Materials Project

Li5FeS4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.59 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.51 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.50 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.49 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with four LiS4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.30 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the second S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 55–61°. In the third S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 55–63°. In the fourth S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 55–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5FeS4 by Materials Project

Li5FeS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with three equivalent LiS4 trigonal pyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.64 Å. In the second 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 2.57–2.69 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.47–2.70 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent FeS4 tetrahedra, corners with three equivalent LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.59 Å. In the fifth 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 2.49–3.18 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Fe–S bond distances ranging from 2.25–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form distorted corner-sharing SLi5Fe octahedra. The corner-sharing octahedral tilt angles are 74°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5FeS4 by Materials Project

Li5FeS4 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 to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–S bond distances ranging from 2.36–2.48 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–S bond distances ranging from 2.36–2.49 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Li–S bond lengths are 2.52 Å. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with eight LiS4 tetrahedra. There are four shorter (2.49 Å) and two longer (2.70 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form a mixture of edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗