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↗