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.
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