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NbS4(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrogen sulfide molecules and two NbS4 clusters. In each NbS4 cluster, Nb4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S+0.67- atoms. All Nb–S bond lengths are 2.37 Å. S+0.67- is bonded in a distorted single-bond geometry to one Nb4+ atom.
Li8Nb2S9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with two equivalent NbS6 octahedra, corners with four LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with two NbS6 octahedra, an edgeedge with one LiS5 square pyramid, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–S bond distances ranging from 2.49–2.77 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with three NbS6 octahedra, edges with four LiS6 octahedra, edges with three LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.49–2.77 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NbS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with two NbS6 octahedra, edges with four LiS6 octahedra, edges with four LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–S bond distances ranging from 2.49–2.72 Å. In the fourth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with six LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with three NbS6 octahedra, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Li–S bond distances ranging from 2.47–2.68 Å. In the fifth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with three NbS6 octahedra, corners with two LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with two equivalent NbS6 octahedra, edges with three LiS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–S bond distances ranging from 2.45–2.63 Å. In the sixth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share a cornercorner with one NbS6 octahedra, corners with four LiS5 square pyramids, corners with four LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with three NbS6 octahedra, edges with two LiS5 square pyramids, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–S bond distances ranging from 2.49–2.70 Å. In the seventh Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–S bond distances ranging from 2.44–2.62 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–S bond distances ranging from 2.44–2.65 Å. In the ninth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–S bond distances ranging from 2.47–2.60 Å. In the tenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–S bond distances ranging from 2.49–2.66 Å. In the eleventh Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with three NbS6 octahedra, corners with two LiS5 square pyramids, corners with four LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with two equivalent NbS6 octahedra, edges with three LiS5 square pyramids, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–S bond distances ranging from 2.47–2.68 Å. In the twelfth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share a cornercorner with one NbS6 octahedra, corners with two equivalent LiS6 octahedra, corners with four LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with three LiS6 octahedra, edges with three NbS6 octahedra, and edges with two LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–S bond distances ranging from 2.47–2.64 Å. In the thirteenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with six LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with three NbS6 octahedra, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Li–S bond distances ranging from 2.50–2.75 Å. In the fourteenth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NbS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with two NbS6 octahedra, edges with four LiS6 octahedra, edges with four LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–S bond distances ranging from 2.49–2.86 Å. In the fifteenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with two equivalent NbS6 octahedra, corners with four LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with two NbS6 octahedra, an edgeedge with one LiS5 square pyramid, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Li–S bond distances ranging from 2.49–2.81 Å. In the sixteenth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with three NbS6 octahedra, edges with four LiS6 octahedra, edges with three LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.54–2.73 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with three NbS6 octahedra, a cornercorner with one LiS5 square pyramid, corners with two equivalent LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with seven LiS5 square pyramids, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Nb–S bond distances ranging from 2.31–2.88 Å. In the second Nb5+ site, Nb5+ is bonded to six S2- atoms to form NbS6 octahedra that share a cornercorner with one NbS6 octahedra, corners with two equivalent LiS6 octahedra, corners with three LiS5 square pyramids, an edgeedge with one NbS6 octahedra, edges with three LiS6 octahedra, edges with six LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Nb–S bond distances ranging from 2.34–2.73 Å. In the third Nb5+ site, Nb5+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with three NbS6 octahedra, a cornercorner with one LiS5 square pyramid, edges with three LiS6 octahedra, edges with seven LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Nb–S bond distances ranging from 2.31–3.03 Å. In the fourth Nb5+ site, Nb5+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share a cornercorner with one NbS6 octahedra, corners with three LiS5 square pyramids, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one NbS6 octahedra, edges with two LiS6 octahedra, edges with six LiS5 square pyramids, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Nb–S bond distances ranging from 2.30–2.89 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form SLi5Nb octahedra that share corners with six SLi4Nb2 octahedra and edges with ten SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the second S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 11–22°. In the third S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–20°. In the fourth S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 1–22°. In the fifth S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–13°. In the sixth S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the seventh S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. In the eighth S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. In the ninth S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the tenth S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form distorted SLi4Nb2 octahedra that share corners with four SLi4Nb2 octahedra, corners with two equivalent SLi5Nb pentagonal pyramids, and edges with ten SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 7–14°. In the eleventh S2- site, S2- is bonded to
Nb25S48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-five inequivalent Nb+3.84+ sites. In the first Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.49–2.56 Å. In the second Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Nb–S bond distances ranging from 2.47–2.50 Å. In the third Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. In the fourth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the fifth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the sixth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. In the seventh Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the eighth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. There are four shorter (2.48 Å) and two longer (2.49 Å) Nb–S bond lengths. In the ninth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.53 Å. In the tenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.45–2.52 Å. In the eleventh Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.52 Å. In the twelfth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the thirteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the fourteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.51 Å. In the fifteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the sixteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Nb–S bond distances ranging from 2.44–2.52 Å. In the seventeenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and face-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. In the eighteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.54 Å. In the nineteenth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.54 Å. In the twentieth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.64 Å. In the twenty-first Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.55 Å. In the twenty-second Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. In the twenty-third Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the twenty-fourth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.50 Å) Nb–S bond lengths. In the twenty-fifth Nb+3.84+ site, Nb+3.84+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. There are forty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twentieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirtieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirty-first S2- site, S2- is bonded to four Nb+3.84+ atoms to form edge-sharing SNb4 trigonal pyramids. In the thirty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the thirty-third S2- site, S2- is bonded to four Nb+3.84+ atoms to form distorted edge-sharing SNb4 trigonal pyramids. In the thirty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.84+ atoms. In the thirty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.84+ atoms. In the thirty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the thirty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the thirty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the thirty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the fortieth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the forty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.84+ atoms. In the forty-third S2- site, S2- is bonded to four Nb+3.84+ atoms to form distorted edge-sharing SNb4 trigonal pyramids. In the forty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.84+ atoms. In the forty-sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms. In the forty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.84+ atoms.
Nb24(CuS8)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-four inequivalent Nb+3.12+ sites. In the first Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–S bond distances ranging from 2.48–2.52 Å. In the second Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.53 Å. In the third Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. In the fourth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the fifth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.54 Å. In the sixth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.54 Å. In the seventh Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. In the eighth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. In the ninth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–S bond distances ranging from 2.49–2.54 Å. In the tenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.53 Å. In the eleventh Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Nb–S bond distances ranging from 2.48–2.57 Å. In the twelfth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–S bond distances ranging from 2.49–2.52 Å. In the thirteenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.47–2.60 Å. In the fourteenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the fifteenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Nb–S bond distances ranging from 2.50–2.55 Å. In the sixteenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.47–2.64 Å. In the seventeenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.47–2.64 Å. In the eighteenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the nineteenth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the twentieth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.48–2.59 Å. In the twenty-first Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Nb–S bond distances ranging from 2.48–2.52 Å. In the twenty-second Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the twenty-third Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Nb–S bond distances ranging from 2.48–2.57 Å. In the twenty-fourth Nb+3.12+ site, Nb+3.12+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–S bond distances ranging from 2.48–2.56 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.35 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.34 Å. In the third Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–2.34 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.35 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.12+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.12+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.12+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.12+ and two equivalent Cu1+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.12+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.12+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.12+ and two equivalent Cu1+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.12+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the twentieth S2- site, S2- is bonded to four Nb+3.12+ atoms to form distorted SNb4 trigonal pyramids that share a cornercorner with one SNb6 pentagonal pyramid, corners with two equivalent SNb4 trigonal pyramids, and edges with two equivalent SNb6 pentagonal pyramids. In the twenty-first S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.12+ and two equivalent Cu1+ atoms. In the twenty-fourth S2- site, S2- is bonded to six Nb+3.12+ atoms to form distorted SNb6 pentagonal pyramids that share a cornercorner with one SNb6 pentagonal pyramid, edges with six SNb6 pentagonal pyramids, and edges with two equivalent SNb4 trigonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Nb+3.12+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the twenty-eighth S2- site, S2- is bonded to six Nb+3.12+ atoms to form a mixture of distorted edge and corner-sharing SNb6 pentagonal pyramids. In the twenty-ninth S2- site, S2- is bonded to six Nb+3.12+ atoms to form distorted SNb6 pentagonal pyramids that share corners with two equivalent SNb6 pentagonal pyramids, a cornercorner with one SNb4 trigonal pyramid, and edges with seven SNb6 pentagonal pyramids. In the thirtieth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the thirty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the thirty-second S2- site, S2- is bonded to six Nb+3.12+ atoms to form distorted SNb6 pentagonal pyramids that share corners with two equivalent SNb6 pentagonal pyramids, a cornercorner with one SNb4 trigonal pyramid, and edges with seven SNb6 pentagonal pyramids. In the thirty-third S2- site, S2- is bonded to six Nb+3.12+ atoms to form a mixture of distorted edge and corner-sharing SNb6 pentagonal pyramids. In the thirty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the thirty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Nb+3.12+ and three Cu1+ atoms. In the thirty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Nb+3.12+ atoms. In the thirty-seventh S2- site, S2- is bonded to six Nb+3.12+ atoms to form distorted SNb6 pentagonal pyramids that share a cornercorner with one SNb6 pentagonal pyramid, edges with six SNb6 pentagonal pyramids, and edges with two equivalent SNb4 trigonal pyramids. In the thirty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.12+ and one Cu1+ atom. In the thirty-ninth S2- site, S2- is bonded to four Nb+3.12+ atoms to form distorted SNb4 trigonal pyramids that share a cornercorner with one SNb6 pentagonal pyramid, corners with two equivalent SNb4 trigonal pyramids, and edges with two equivalent SNb6 pentagonal pyramids. In the fortieth S2- site, S2- is bonded in a distorted rectangu
Li9(NbS2)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with two LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with four LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. There are a spread of Li–S bond distances ranging from 2.55–2.58 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with four equivalent LiS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. There are two shorter (2.56 Å) and four longer (2.57 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with three LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with three LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. There are seven inequivalent Nb+3.36+ sites. In the first Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with eight LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nb–S bond distances ranging from 2.49–2.52 Å. In the second Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and faces with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the third Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with nine LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. In the fourth Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with eight LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nb–S bond distances ranging from 2.49–2.51 Å. In the fifth Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with nine LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. In the sixth Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and faces with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are three shorter (2.50 Å) and three longer (2.51 Å) Nb–S bond lengths. In the seventh Nb+3.36+ site, Nb+3.36+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with eight LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nb–S bond distances ranging from 2.49–2.51 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with six SLi2Nb3 trigonal bipyramids, edges with three SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the second S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with eight SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.36+ atoms. In the fourth S2- site, S2- is bonded to three Li1+ and three Nb+3.36+ atoms to form distorted SLi3Nb3 pentagonal pyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with seven SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, and edges with eight SLi2Nb3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with eight SLi2Nb3 trigonal bipyramids, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with ten SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the seventh S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with ten SLi2Nb3 trigonal bipyramids, edges with five SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.36+ atoms. In the ninth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with ten SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the tenth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with ten SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, and edges with four SLi2Nb3 trigonal bipyramids. In the eleventh S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids. In the twelfth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids. In the thirteenth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids. In the fourteenth S2- site, S2- is bonded to two Li1+ and three Nb+3.36+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi2Nb3 trigonal bipyramids.
Ba11(Nb3S14)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.57 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–S bond distances ranging from 3.44–3.60 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.63 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–S bond distances ranging from 3.36–3.70 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.68 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.60 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–S bond distances ranging from 3.39–3.72 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.61 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.53 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ba–S bond distances ranging from 3.32–3.61 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.54 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.28–2.83 Å. In the second Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form NbS6 octahedra that share faces with six BaS12 cuboctahedra and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.37–2.56 Å. In the third Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.31–2.75 Å. In the fourth Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.31–2.78 Å. In the fifth Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form NbS6 octahedra that share faces with six BaS12 cuboctahedra and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.39–2.54 Å. In the sixth Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.29–2.77 Å. There are twenty-eight inequivalent S+1.86- sites. In the first S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the second S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the third S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the fourth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the fifth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the sixth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the seventh S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the eighth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the ninth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the tenth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the eleventh S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the twelfth S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the thirteenth S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.86- atom. The S–S bond length is 2.10 Å. In the fourteenth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom. In the fifteenth S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the sixteenth S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the seventeenth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the eighteenth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the nineteenth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twentieth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twenty-first S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twenty-second S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twenty-third S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the twenty-fourth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the twenty-fifth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom. In the twenty-sixth S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.86- atom. The S–S bond length is 2.09 Å. In the twenty-seventh S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to five Ba2+ and one S+1.86- atom. In the twenty-eighth S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.86- atom.
Ba8Nb7S24 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with five NbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–32°. There are a spread of Ba–S bond distances ranging from 3.41–3.54 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with four NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Ba–S bond distances ranging from 3.40–3.55 Å. In the third Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with six NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with five NbS6 octahedra. The corner-sharing octahedra tilt angles range from 13–32°. There are a spread of Ba–S bond distances ranging from 3.39–3.53 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with five NbS6 octahedra, faces with eight BaS12 cuboctahedra, and faces with five NbS6 octahedra. The corner-sharing octahedra tilt angles range from 17–32°. There are a spread of Ba–S bond distances ranging from 3.39–3.53 Å. There are four inequivalent Nb+4.57+ sites. In the first Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are three shorter (2.31 Å) and three longer (2.72 Å) Nb–S bond lengths. In the second Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.41–2.56 Å. In the third Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.47–2.51 Å. In the fourth Nb+4.57+ site, Nb+4.57+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with two equivalent NbS6 octahedra. There are four shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the ninth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms. In the eleventh S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.57+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.57+ atoms.
Nb7Ir3S20(NbS2)10 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Nb7Ir3S20 sheets oriented in the (1, 0, -1) direction and two NbS2 sheets oriented in the (1, 0, -1) direction. In each Nb7Ir3S20 sheet, there are four inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.40–2.61 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.52 Å) and two longer (2.57 Å) Nb–S bond lengths. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.36–2.67 Å. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.40–2.61 Å. There are two inequivalent Ir+3.33+ sites. In the first Ir+3.33+ site, Ir+3.33+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Ir–S bond distances ranging from 2.40–2.44 Å. In the second Ir+3.33+ site, Ir+3.33+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four equivalent NbS6 octahedra. There are four shorter (2.43 Å) and two longer (2.46 Å) Ir–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb+4.12+ and two equivalent Ir+3.33+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.12+ and one Ir+3.33+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+4.12+ atoms. In each NbS2 sheet, there are five inequivalent Nb+4.12+ sites. In the first Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. In the second Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. In the third Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are two shorter (2.49 Å) and four longer (2.50 Å) Nb–S bond lengths. In the fourth Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are one shorter (2.48 Å) and five longer (2.50 Å) Nb–S bond lengths. In the fifth Nb+4.12+ site, Nb+4.12+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.48–2.50 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+4.12+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+4.12+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+4.12+ atoms.
Li5(NbS2)7 crystallizes in the monoclinic C2/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 twelve NbS6 pentagonal pyramids, edges with four LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. There are a spread of Li–S bond distances ranging from 2.55–2.58 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with four equivalent LiS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. There are two shorter (2.56 Å) and four longer (2.57 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids, edges with three LiS6 octahedra, and faces with two NbS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. There are four inequivalent Nb+3.29+ sites. In the first Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with seven LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and faces with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with seven LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and faces with two LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. In the third Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve LiS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are two shorter (2.49 Å) and four longer (2.50 Å) Nb–S bond lengths. In the fourth Nb+3.29+ site, Nb+3.29+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with ten LiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are three shorter (2.49 Å) and three longer (2.51 Å) Nb–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with three equivalent SLi3Nb3 pentagonal pyramids, corners with nine SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the second S2- site, S2- is bonded to three Li1+ and three Nb+3.29+ atoms to form distorted SLi3Nb3 pentagonal pyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with eight SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with eight SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the third S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with twelve SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the fourth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with ten SLi2Nb3 trigonal bipyramids, edges with five SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the fifth S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share a cornercorner with one SLi3Nb3 pentagonal pyramid, corners with eleven SLi2Nb3 trigonal bipyramids, edges with three equivalent SLi3Nb3 pentagonal pyramids, edges with two SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two equivalent Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with twelve SLi2Nb3 trigonal bipyramids, edges with five SLi2Nb3 trigonal bipyramids, and a faceface with one SLi3Nb3 pentagonal pyramid. In the seventh S2- site, S2- is bonded to two Li1+ and three Nb+3.29+ atoms to form distorted SLi2Nb3 trigonal bipyramids that share corners with two equivalent SLi3Nb3 pentagonal pyramids, corners with ten SLi2Nb3 trigonal bipyramids, an edgeedge with one SLi3Nb3 pentagonal pyramid, edges with four SLi2Nb3 trigonal bipyramids, and a faceface with one SLi2Nb3 trigonal bipyramid.
Ba6Nb5S17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.64 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four NbS6 octahedra, a cornercorner with one NbS5 square pyramid, faces with two equivalent BaS12 cuboctahedra, faces with four NbS6 octahedra, and a faceface with one NbS5 square pyramid. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Ba–S bond distances ranging from 3.35–3.60 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.67 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.64 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four NbS6 octahedra, a cornercorner with one NbS5 square pyramid, faces with two equivalent BaS12 cuboctahedra, faces with four NbS6 octahedra, and a faceface with one NbS5 square pyramid. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ba–S bond distances ranging from 3.37–3.65 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.37–3.55 Å. There are five inequivalent Nb+4.40+ sites. In the first Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, a faceface with one NbS6 octahedra, and a faceface with one NbS5 square pyramid. There are a spread of Nb–S bond distances ranging from 2.44–2.59 Å. In the second Nb+4.40+ site, Nb+4.40+ is bonded to five S2- atoms to form distorted NbS5 square pyramids that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.30–2.57 Å. In the third Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.43–2.56 Å. In the fourth Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.31–2.80 Å. In the fifth Nb+4.40+ site, Nb+4.40+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with two BaS12 cuboctahedra, faces with two BaS12 cuboctahedra, and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.43–2.55 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb+4.40+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb+4.40+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb+4.40+ atoms.
Nb3S5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–S bond distances ranging from 2.47–2.54 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–47°. There are a spread of Nb–S bond distances ranging from 2.42–2.54 Å. In the fourth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and face-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.46–2.53 Å. In the fifth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 12–46°. There are a spread of Nb–S bond distances ranging from 2.43–2.51 Å. In the sixth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and face-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.47–2.52 Å. In the seventh Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.55 Å. In the eighth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–S bond distances ranging from 2.48–2.54 Å. In the ninth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of Nb–S bond distances ranging from 2.45–2.53 Å. In the tenth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of Nb–S bond distances ranging from 2.44–2.54 Å. In the eleventh Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.37–2.58 Å. In the twelfth Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.39–2.60 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nb+3.33+ atoms to form distorted corner-sharing SNb4 trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+3.33+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the twelfth S2- site, S2- is bonded to four Nb+3.33+ atoms to form a mixture of distorted edge and corner-sharing SNb4 trigonal pyramids. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the fifteenth S2- site, S2- is bonded to four Nb+3.33+ atoms to form distorted edge-sharing SNb4 trigonal pyramids. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.33+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.33+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.33+ atoms.
Nd6Nb5S16 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.14 Å. In the second Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with three equivalent NdS7 pentagonal bipyramids, corners with four NbS6 pentagonal pyramids, edges with two equivalent NdS7 pentagonal bipyramids, and an edgeedge with one NbS6 pentagonal pyramid. There are a spread of Nd–S bond distances ranging from 2.87–3.00 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–2.99 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.21 Å. There are six inequivalent Nb+2.80+ sites. In the first Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with two equivalent NdS7 pentagonal bipyramids and edges with six NbS6 pentagonal pyramids. There are two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the second Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent NdS7 pentagonal bipyramids and edges with six NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.48–2.51 Å. In the third Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the fourth Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent NdS7 pentagonal bipyramids and edges with six NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.51 Å) Nb–S bond lengths. In the fifth Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.53 Å. In the sixth Nb+2.80+ site, Nb+2.80+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.47 Å) and four longer (2.50 Å) Nb–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Nd3+ and three Nb+2.80+ atoms. In the second S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four SNd5 trigonal bipyramids, corners with two equivalent SNdNb3 trigonal pyramids, and edges with eight SNd5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four SNd5 trigonal bipyramids, corners with two SNdNb3 trigonal pyramids, and edges with eight SNd5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Nd3+ and three Nb+2.80+ atoms to form distorted SNdNb3 trigonal pyramids that share corners with five SNd5 trigonal bipyramids and a faceface with one SNdNb3 trigonal pyramid. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Nd3+ and three Nb+2.80+ atoms. In the sixth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four SNd5 trigonal bipyramids, corners with three equivalent SNdNb3 trigonal pyramids, and edges with eight SNd5 trigonal bipyramids. In the seventh S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four SNd5 trigonal bipyramids, corners with three SNdNb3 trigonal pyramids, and edges with eight SNd5 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two Nd3+ and three Nb+2.80+ atoms. In the ninth S2- site, S2- is bonded to one Nd3+ and three Nb+2.80+ atoms to form distorted SNdNb3 trigonal pyramids that share corners with five SNd5 trigonal bipyramids, corners with four equivalent SNdNb3 trigonal pyramids, and a faceface with one SNdNb3 trigonal pyramid. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two Nd3+ and three Nb+2.80+ atoms.
Nb7IrS16(NbS2)8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb7IrS16 sheet oriented in the (0, 0, 1) direction and one NbS2 sheet oriented in the (0, 0, 1) direction. In the Nb7IrS16 sheet, there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share an edgeedge with one IrS6 octahedra and edges with five NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.39–2.65 Å. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share an edgeedge with one IrS6 octahedra and edges with five NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.36–2.66 Å. In the third Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.51 Å) and two longer (2.52 Å) Nb–S bond lengths. Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with six NbS6 octahedra. All Ir–S bond lengths are 2.43 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Ir4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the NbS2 sheet, there are four inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.46–2.54 Å. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. In the third Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.44–2.55 Å. In the fourth Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.45–2.54 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms.
Li2NbS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/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 two equivalent LiS6 octahedra, corners with four NbS6 octahedra, edges with four NbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–S bond distances ranging from 2.57–2.67 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 NbS6 octahedra, edges with four NbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–S bond distances ranging from 2.54–2.68 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–S bond distances ranging from 2.59–2.61 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent NbS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Nb–S bond distances ranging from 2.44–2.68 Å. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent NbS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Nb–S bond distances ranging from 2.43–2.68 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two Nb4+ atoms to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the second S2- site, S2- is bonded to four Li1+ and two Nb4+ atoms to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third S2- site, S2- is bonded to four Li1+ and two Nb4+ atoms to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–17°.
Nb9IrS20 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb9IrS20 sheet oriented in the (0, 1, -1) direction. there are five inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.46–2.54 Å. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.41–2.56 Å. In the third Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share an edgeedge with one IrS6 octahedra and edges with five NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.36–2.65 Å. In the fourth Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.44–2.61 Å. In the fifth Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share an edgeedge with one IrS6 octahedra and edges with five NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.37–2.63 Å. Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with six NbS6 octahedra. There are a spread of Ir–S bond distances ranging from 2.42–2.44 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms.
(NbS2)2Nb2GeS4 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb2GeS4 sheet oriented in the (0, 0, 1) direction and two NbS2 sheets oriented in the (0, 0, 1) direction. In the Nb2GeS4 sheet, there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent GeS6 octahedra, edges with six equivalent NbS6 pentagonal pyramids, and a faceface with one GeS6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.50 Å) and three longer (2.51 Å) Nb–S bond lengths. In the second Nb3+ site, Nb3+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent GeS6 octahedra, edges with three equivalent GeS6 octahedra, and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.48 Å) and three longer (2.54 Å) Nb–S bond lengths. Ge4+ is bonded to six S2- atoms to form distorted GeS6 octahedra that share corners with nine NbS6 pentagonal pyramids, edges with six equivalent GeS6 octahedra, edges with three equivalent NbS6 pentagonal pyramids, and a faceface with one NbS6 pentagonal pyramid. There are three shorter (2.75 Å) and three longer (2.82 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb3+ and three equivalent Ge4+ atoms. In the second S2- site, S2- is bonded to three equivalent Nb3+ and three equivalent Ge4+ atoms to form distorted edge-sharing SNb3Ge3 octahedra. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In each NbS2 sheet, Nb3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.50 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms.
Li2NbS3 is Caswellsilverite-like structured and 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 six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent NbS6 octahedra, edges with four equivalent NbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are four shorter (2.59 Å) and two longer (2.63 Å) Li–S bond lengths. 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 NbS6 octahedra, edges with four equivalent NbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.59 Å) and four longer (2.61 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six equivalent NbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are two shorter (2.54 Å) and four longer (2.59 Å) Li–S bond lengths. Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent NbS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–S bond distances ranging from 2.45–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Nb4+ atoms to form a mixture of edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Nb4+ atoms to form a mixture of edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
MnNb3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent MnS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.49 Å) and three longer (2.52 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent MnS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–S bond lengths are 2.49 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Mn–S bond lengths are 2.49 Å. S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.33+ and one Mn2+ atom.