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Four polar intermetallic compounds belonging to the RE ₂In 1- x  Li  x  Ge₂ ( RE = La, Nd, Sm, Gd; x = 0.13(1), 0.28(1), 0.43(1), 0.53(1)) system have been synthesized by the traditional solid-state reaction method, and their crystal structures have been characterized by single-crystal X-ray diffraction (SXRD) analyses. The isotypic crystal structures of four title compounds adopt the Mo₂FeB₂-type structure having the tetragonal space group P4/mbm ( Z = 2, Pearson code tP 40) with three crystallographically independent atomic sites and can be simply described as a pile of the identical 2-dimensioanl (2D) RE ₂In 1- x  Li  x  Ge₂ slabs stacked along the c -axis direction. The substituting Li atom shows a particular site preference for replacing In at the Wyckoff 2 a site rather than Ge at the Wyckoff 4 g in this crystal structure. As the size of a used rare-earth metal decreases from La 3+ to Gd 3+ throughout the title system, the Ge-Ge and Ge-In/Li bond distances, both of which consist of the 2D anionic Ge₂(In/Li) layer, gradually decrease resulting in the reduction of a unit cell volume. A series of theoretical investigations has been performed using a hypothetical structure model Gd₂In 0.5 Li 0.5 Ge₂ by tight-binding linear muffin-tin orbital (TB-LMTO) method. The resultant densities of states (DOS) value at the Fermi level ( E  F ) suggests a metallic conductivity for this particular composition, and this calculation result is in a good agreement with the formal charge distribution assigning two extra valence electrons for a metal-metal bond in the conduction band. The thorough analyses of six crystal orbital Hamilton population (COHP) curves representing various interatomic interactions and an electron localization function (ELF) diagram indicating the locations of paired-electron densities are also provided in this article.

Structure and Chemical Bonding of the Li-Doped Polar Intermetallic RE2In1−xLixGe2 (RE = La, Nd, Sm, Gd; x = 0.13, 0.28, 0.43, 0.53) System