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(B)6Sn is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one tin powder molecule and one B framework. In the B framework, B is bonded in a 5-coordinate geometry to five equivalent B atoms. There is one shorter (1.70 Å) and four longer (1.77 Å) B–B bond length.
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
Nb2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb3+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner, edge, and face-sharing NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. All Nb–C bond lengths are 2.22 Å. All Nb–S bond lengths are 2.64 Å. C4- is bonded to six equivalent Nb3+ atoms to form CNb6 octahedra that share corners with six equivalent SNb6 pentagonal pyramids, edges with six equivalent CNb6 octahedra, and edges with six equivalent SNb6 pentagonal pyramids. S2- is bonded to six equivalent Nb3+ atoms to form distorted SNb6 pentagonal pyramids that share corners with six equivalent CNb6 octahedra, edges with six equivalent CNb6 octahedra, and edges with six equivalent SNb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°.
Nb7S8 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb+2.29+ sites. In the first Nb+2.29+ site, Nb+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Nb–S bond distances ranging from 2.49–2.64 Å. In the second Nb+2.29+ site, Nb+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Nb–S bond distances ranging from 2.48–2.60 Å. In the third Nb+2.29+ site, Nb+2.29+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are three shorter (2.49 Å) and three longer (2.54 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Nb+2.29+ atoms to form distorted corner-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded to six Nb+2.29+ atoms to form distorted corner-sharing SNb6 pentagonal pyramids. In the third S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Nb+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Nb+2.29+ atoms.
Nb3S4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nb+2.67+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Nb–S bond distances ranging from 2.48–2.64 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Nb+2.67+ atoms to form distorted face-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Nb+2.67+ atoms.
NbS is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.54 Å. S2- is bonded to six equivalent Nb2+ atoms to form a mixture of distorted edge, corner, and face-sharing SNb6 pentagonal pyramids.
NbS is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Nb–S bond lengths are 2.54 Å. S2- is bonded to six equivalent Nb2+ atoms to form a mixture of distorted edge and corner-sharing SNb6 pentagonal pyramids.
K(Nb3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.23 Å. Nb+2.50+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Nb–S bond distances ranging from 2.48–2.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.
Na(Nb3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Na–S bond lengths are 3.17 Å. Nb+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Nb–S bond distances ranging from 2.48–2.68 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.
Nb6BiS8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.17+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Nb–S bond distances ranging from 2.48–2.68 Å. Bi3+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Bi–S bond lengths are 3.19 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.17+ and one Bi3+ atom. In the second S2- site, S2- is bonded to six equivalent Nb+2.17+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.
Nb6SnS8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb2+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Nb–S bond distances ranging from 2.48–2.68 Å. Sn4+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Sn–S bond lengths are 3.17 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nb2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to six equivalent Nb2+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.
Nb6ZnS8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.33+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Nb–S bond distances ranging from 2.48–2.64 Å. Zn2+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Zn–S bond lengths are 3.21 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.33+ and one Zn2+ atom. In the second S2- site, S2- is bonded to six equivalent Nb+2.33+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.
Nb6CdS8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.33+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Nb–S bond distances ranging from 2.48–2.66 Å. Cd2+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Cd–S bond lengths are 3.21 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.33+ and one Cd2+ atom. In the second S2- site, S2- is bonded to six equivalent Nb+2.33+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.
Nb3S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb3S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.48 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. All Nb–S bond lengths are 2.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Nb+2.67+ atoms to form a mixture of distorted edge and corner-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.67+ atoms.
Nb6PbS8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.33+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Nb–S bond distances ranging from 2.48–2.69 Å. Pb2+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Pb–S bond lengths are 3.19 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.33+ and one Pb2+ atom. In the second S2- site, S2- is bonded to six equivalent Nb+2.33+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.