Utility of semilocalized bonding schemes in extended systems: three-center metal-metal bonding in molybdenum sulfide (MoS2), niobium tantalum sulfide bronze (Hx(Nb,Ta)S2), and zirconium sulfide (ZrS)
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A semilocalized description of bonding in extended metal-metal-bonded systems is described for the prototype title compounds. Beginning with calculated band orbitals, we explicitly construct three-center bond orbitals (Wannier functions) for the trigonal-prismatic layer compound MoS2. While no well-localized single-center functions or two-center bonds can be constructed, the three-center Wannier functions prove to be highly localized. The isoelectronic LiNbO2 can be treated similarly. This provides a very economical description of the M-M bonding in these layer compounds and is shown to be the most natural way of understanding the metal-hydrogen and residual metal-metal bonding in the tantalum and niobium hydrogen bronzes Hx(Ta,Nb)S2. ZrS adopts a WC structure that may be viewed as a 3-D condensation of the 2-D trigonal-prismatic layers present in the aforementioned materials. The 2-D metal-metal bonding description in the layers persists in ZrS as well, in agreement with earlier work by Nguyen and co-workers. 1991, American Chemical Society. All rights reserved.
