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DOE OSTI2020

Materials Data on NbPbS2 by Materials Project

NbPbS2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.50 Å. Pb2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Pb–S bond lengths are 2.94 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb2+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3PbS6 by Materials Project

Nb3PbS6 crystallizes in the hexagonal P6_3/mcm 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 edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.51 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. Pb2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Pb–S bond lengths are 2.94 Å. S2- is bonded in a 4-coordinate geometry to three Nb+3.33+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6PbS8 by Materials Project

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.

36 MATERIALS SCIENCE↗