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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3NbS4 by Materials Project

Li3NbS4 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 distorted LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. All Li–S bond lengths are 2.55 Å. Nb5+ is bonded to four equivalent S2- atoms to form NbS4 tetrahedra that share edges with six equivalent LiS4 tetrahedra. All Nb–S bond lengths are 2.29 Å. S2- is bonded to three equivalent Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi3Nb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3NbS4 by Materials Project

Li3NbS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share a cornercorner with one NbS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS5 square pyramid, edges with two equivalent NbS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.58–3.00 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with four equivalent LiS5 square pyramids, corners with three equivalent NbS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one LiS5 square pyramid, an edgeedge with one NbS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.54–2.72 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share a cornercorner with one LiS5 square pyramid, corners with two equivalent NbS4 tetrahedra, corners with five equivalent LiS5 trigonal bipyramids, edges with two equivalent LiS5 square pyramids, and an edgeedge with one NbS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.89 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with three equivalent LiS5 trigonal bipyramids, corners with two equivalent LiS4 trigonal pyramids, edges with two equivalent LiS5 square pyramids, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Nb–S bond distances ranging from 2.27–2.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Nb5+ atom. In the second S2- site, S2- is bonded to four Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi4Nb trigonal bipyramids. In the third S2- site, S2- is bonded to four Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi4Nb square pyramids. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3NbS4 by Materials Project

Li3NbS4 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 four S2- atoms to form LiS4 trigonal pyramids that share corners with two equivalent NbS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with six equivalent LiS4 trigonal pyramids, an edgeedge with one NbS4 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 2.56–2.65 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with three equivalent NbS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with four equivalent LiS4 trigonal pyramids, an edgeedge with one NbS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.58–2.91 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with three equivalent LiS5 trigonal bipyramids, corners with four equivalent LiS4 trigonal pyramids, an edgeedge with one LiS5 trigonal bipyramid, and edges with two equivalent LiS4 trigonal pyramids. There are one shorter (2.25 Å) and three longer (2.31 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Nb5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Nb5+ atom. In the third S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form edge-sharing SLi5Nb octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3NbS4 by Materials Project

Li3NbS4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent NbS4 tetrahedra, edges with six LiS6 octahedra, and edges with two equivalent NbS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.62–3.14 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent NbS4 tetrahedra, edges with six LiS6 octahedra, and edges with two equivalent NbS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.58–3.14 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four NbS4 tetrahedra, edges with four LiS6 octahedra, an edgeedge with one NbS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 27–59°. There are a spread of Li–S bond distances ranging from 2.55–2.96 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four equivalent LiS6 octahedra, corners with four NbS4 tetrahedra, edges with four LiS6 octahedra, and an edgeedge with one NbS4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Li–S bond distances ranging from 2.62–2.78 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 2.65–3.23 Å. In the sixth 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 2.70–3.14 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, corners with four NbS4 tetrahedra, edges with two LiS6 octahedra, an edgeedge with one NbS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 27–59°. There are a spread of Li–S bond distances ranging from 2.52–2.83 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with seven LiS6 octahedra and edges with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 10–78°. There are a spread of Nb–S bond distances ranging from 2.28–2.30 Å. In the second Nb5+ site, Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with seven LiS6 octahedra and edges with three LiS6 octahedra. The corner-sharing octahedra tilt angles range from 10–80°. There are a spread of Nb–S bond distances ranging from 2.28–2.30 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Nb5+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi4Nb square pyramids. In the fourth S2- site, S2- is bonded to four Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi4Nb trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Nb5+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗