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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCoS2 by Materials Project

LiCoS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent CoS6 octahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two equivalent CoS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–70°. There are a spread of Li–S bond distances ranging from 2.42–2.65 Å. Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with two equivalent CoS6 octahedra, corners with six equivalent LiS4 trigonal pyramids, edges with six equivalent CoS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Co–S bond distances ranging from 2.23–2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and two equivalent Co3+ atoms to form distorted SLi3Co2 trigonal bipyramids that share corners with five equivalent SLiCo4 square pyramids, corners with four equivalent SLi3Co2 trigonal bipyramids, edges with three equivalent SLiCo4 square pyramids, and edges with two equivalent SLi3Co2 trigonal bipyramids. In the second S2- site, S2- is bonded to one Li1+ and four equivalent Co3+ atoms to form distorted SLiCo4 square pyramids that share corners with four equivalent SLiCo4 square pyramids, corners with five equivalent SLi3Co2 trigonal bipyramids, edges with four equivalent SLiCo4 square pyramids, and edges with three equivalent SLi3Co2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoS2 by Materials Project

LiCoS2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve equivalent CoS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Li–S bond distances ranging from 2.58–2.63 Å. Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent CoS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Co–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 three equivalent Li1+ and three equivalent Co3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoS2 by Materials Project

LiCoS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.41 Å) and three longer (2.47 Å) Li–S bond lengths. Co3+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are three shorter (2.27 Å) and three longer (2.31 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Li1+ and three equivalent Co3+ atoms to form distorted corner-sharing SLiCo3 tetrahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(CoS2)4 by Materials Project

Li3(CoS2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 2.41–2.48 Å. In the second 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 2.41–2.48 Å. There are three inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. All Co–S bond lengths are 2.27 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.23–2.33 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.23–2.33 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Co+3.25+ atoms. In the second S2- site, S2- is bonded to two equivalent Li1+ and three Co+3.25+ atoms to form distorted SLi2Co3 trigonal bipyramids that share corners with five SLiCo3 tetrahedra, corners with two equivalent SLi2Co3 trigonal bipyramids, edges with two equivalent SLiCo3 tetrahedra, and edges with two equivalent SLi2Co3 trigonal bipyramids. In the third S2- site, S2- is bonded to one Li1+ and three Co+3.25+ atoms to form distorted SLiCo3 tetrahedra that share corners with four SLiCo3 tetrahedra, corners with five SLi2Co3 trigonal bipyramids, and edges with two SLi2Co3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two Li1+ and three Co+3.25+ atoms to form distorted SLi2Co3 trigonal bipyramids that share corners with five SLiCo3 tetrahedra, corners with two SLi2Co3 trigonal bipyramids, edges with two SLiCo3 tetrahedra, and edges with two SLi2Co3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to one Li1+ and three Co+3.25+ atoms to form distorted SLiCo3 tetrahedra that share corners with four equivalent SLiCo3 tetrahedra, corners with five SLi2Co3 trigonal bipyramids, and edges with two equivalent SLi2Co3 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Co+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li14Co2S9 by Materials Project

Li14Co2S9 crystallizes in the trigonal P-3 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 CoS4 tetrahedra, corners with fourteen LiS4 tetrahedra, an edgeedge with one CoS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.52 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent CoS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one CoS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.49 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent CoS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.45 Å. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with six LiS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Co–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing SLi6Co hexagonal pyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six equivalent Li1+ and one Co2+ atom. In the third S2- site, S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoS2 by Materials Project

LiCoS2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve CoS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Li–S bond distances ranging from 2.58–2.61 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve CoS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Li–S bond distances ranging from 2.57–2.62 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve LiS6 octahedra, edges with six CoS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Co–S bond lengths are 2.28 Å. In the second Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve LiS6 octahedra, edges with six CoS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Co–S bond lengths are 2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Co3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Co3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Co3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CoS2)2 by Materials Project

Li(CoS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. All Li–S bond lengths are 2.35 Å. Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent LiS4 tetrahedra and edges with six equivalent CoS6 octahedra. All Co–S bond lengths are 2.26 Å. S2- is bonded to one Li1+ and three equivalent Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing SLiCo3 tetrahedra.

36 MATERIALS SCIENCE↗