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By means of first-principles calculations, the electronic structure andchemical bonding for the recently discovered tetragonal (s.g. P4/n; # 85)superconducting (Tc ~ 25K) phase Ca10(Pt4As8)(Fe2As2)5 have been examined indetails, and the optimized structural parameters, electronic bands, densitiesof states, and inter-atomic bonding picture were evaluated and analyzed incomparison with related layered iron-based superconducting materials. We haveshown that (i) Ca10(Pt4As8)(Fe2As2)5 is metallic-like, and the electronic bandsin the window around the Fermi level are formed mainly by the Fe 3d states of(Fe2As2)5 blocks; (ii) the (Pt4As8) blocks will behave as semi-metals with verylow densities of states at the Fermi level; (iii) the near-Fermi bands adopt a"mixed" character: simultaneously with quasi-flat bands, a series ofhigh-dispersive bands which intersect the Fermi level was found; (iv) the ofchemical bonding in Ca10(Pt4As8)(Fe2As2)5 is very complicated and includes ananisotropic mixture of covalent, metallic, and ionic inter-atomic andinter-block interactions.

Electronic structure and chemical bonding in novel tetragonal phase  Ca10(Pt4As8)(Fe2As2)5 as a parent material for the new family of high-TC  iron-pnictide superconductors