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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3SbS4 by Materials Project

Li3SbS4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–S bond distances ranging from 2.59–2.76 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent SbS6 octahedra, edges with two equivalent SbS6 octahedra, and edges with ten LiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–S bond distances ranging from 2.52–2.91 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–S bond distances ranging from 2.55–2.71 Å. Sb5+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with six LiS6 octahedra, edges with two equivalent SbS6 octahedra, and edges with ten LiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Sb–S bond distances ranging from 2.47–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Sb5+ atom to form a mixture of edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 5–13°. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Sb5+ atoms to form a mixture of edge and corner-sharing SLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 5–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbS4 by Materials Project

Li3SbS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 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 SbS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.53 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with twelve LiS4 tetrahedra. All Sb–S bond lengths are 2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra. In the second S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbS4 by Materials Project

Li3SbS4 is Lavarevi\'{c}ite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.50 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight LiS4 tetrahedra. All Li–S bond lengths are 2.44 Å. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share corners with twelve LiS4 tetrahedra. All Sb–S bond lengths are 2.38 Å. S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbS4 by Materials Project

Li3SbS4 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 three equivalent SbS4 tetrahedra, corners with seven equivalent LiS5 trigonal bipyramids, an edgeedge with one SbS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.55–2.91 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 2.53–2.59 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with six equivalent LiS5 trigonal bipyramids and edges with two equivalent LiS5 trigonal bipyramids. There are three shorter (2.37 Å) and one longer (2.38 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Sb5+ atom. In the third S2- site, S2- is bonded to four equivalent Li1+ and one Sb5+ atom to form edge-sharing SLi4Sb trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbS4 by Materials Project

Li3SbS4 is Chalcostibite-like structured and crystallizes in the monoclinic Cc 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 a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.45–2.59 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.61 Å. Sb5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.40–2.63 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sb5+, and one S2- atom. In the third S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SLi3Sb tetrahedra. In the fourth S2- site, S2- is bonded to four Li1+ and one Sb5+ atom to form distorted SLi4Sb trigonal bipyramids that share corners with three equivalent SLi3Sb tetrahedra, corners with two equivalent SLi4Sb trigonal bipyramids, and an edgeedge with one SLi3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbS4 by Materials Project

Li3SbS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra and edges with two equivalent SbS4 tetrahedra. All Li–S bond lengths are 2.58 Å. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share edges with six equivalent LiS4 tetrahedra. All Sb–S bond lengths are 2.35 Å. S2- is bonded to three equivalent Li1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SLi3Sb trigonal pyramids.

36 MATERIALS SCIENCE↗