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NbInS2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.51 Å. In1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All In–S bond lengths are 3.22 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ and three equivalent In1+ atoms.
NbInS2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. In1+ is bonded in a linear geometry to two equivalent S2- atoms. Both In–S bond lengths are 2.84 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb3+ and one In1+ atom.