Experimental and theoretical investigations of the polar intermetallics SrPt3Al2 and Sr2Pd2Al

Abstract

SrPt3Al2, a CaCu5 relative (P6/mmm; a = 566.29(3), c = 389.39(3) pm; wR2 = 0.0202, 121 F2 values, 9 parameters), and Sr2Pd2Al, isostructural to Ca2Pt2Ge (Fdd2; a = 1041.45(5), b = 1558.24(7), c = 604.37(3) pm; wR2 = 0.0291, 844 F2 values, 25 parameters) have been prepared from the elements. The crystal structures have been investigated by single crystal X-ray diffraction. Structural relaxation confirmed the electronic stability of SrPt3Al2, while orthorhombic Sr2Pd2Al might be a metastable polymorph as it is energetically competitive to its monoclinic variant. Both compounds are predicted to be metallic conductors as their density-of-states (DOS) are non-zero at the Fermi level. COHP bonding analysis coupled with Bader effective charge analysis suggest that the title compounds are polar intermetallic phases in which strong Pt–Al and Pd–Al covalent bonds are present, while a significant electron transfer from Sr atoms to the [Pt3Al2]δ– or [Pd2Al]δ– network is found.