Materials Data on Nb4H3S8 by Materials Project
NbS2(NbHS2)3 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of three NbHS2 sheets oriented in the (0, 0, 1) direction and one NbS2 sheet oriented in the (0, 0, 1) direction. In each NbHS2 sheet, Nb+3.25+ is bonded in a distorted trigonal planar geometry to three equivalent H1+ and six equivalent S2- atoms. All Nb–H bond lengths are 1.94 Å. All Nb–S bond lengths are 2.54 Å. H1+ is bonded in a trigonal planar geometry to three equivalent Nb+3.25+ atoms. S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.25+ atoms. In the NbS2 sheet, Nb+3.25+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.25+ atoms.