Atoms in molecules theory for exploring the crystal structure and bond nature of the MoS 2 bulk

Abstract

MoS₂ bulk packing was studied using the Atoms in Molecules Theory. The network of bond paths describing the atomic connectivity has shown that the crystal graph of this material results from the packing of three types of polyhedra containing cage critical points localized at d, f and a Wyckoff position. Alternatively, the crystal packing can be described by means of the basin of the Mo and S atoms with ${\mathit{D}}_{3\mathit{h}}$ and ${\mathit{C}}_{3\mathit{v}}$ symmetry, respectively. These basins display the full local point-group symmetry at the nuclear sites, and fill the space without overlapping. S-S secondary bonds in the interlayer region of this layered material were also determined. The presence of these bonds is fundamental for the found packing of the MoS₂ bulk.