ChemInform Abstract: Ce₁₁Ge_3.73(2)In_6.27: Solid‐State Synthesis, Crystal Structure and Site‐Preference.

Abstract

Ce 11Ge3.73(2)In6.27: Solid-State Synthesis, Crystal Structure and Site-Preference. -Bar-shaped single-crystals of Ce 11 Ge3.73In6.27 are prepared by solid state reaction of a 11:3:7 molar mixture of Ce, Ge, and In (sealed Nb ampoule in silica jacket, 950 C, 2 d). The compound adopts the Ho11Ge10-type structure (tetragonal, space group I4/mmm, Z = 4) with nine crystallographically unique atomic positions in the asymmetric unit. The unique site preference of In substitution for Ge is attributed to the atomic size and fully supported and rationalized by site-and bond-energy analyses using tight-binding linear muffin-tin orbital calculations. EDS, DOS, crystal orbital Hamilton population (COHP), and electron localization function (ELF) analyses are also presented. Magnetic susceptibility measurements show an antiferromagnetic ordering of Ce at a low temperature with a paramagnetic Curie temperature of -23.2 K. -(JEON, B.-Y.; NAM, G.; LEE, D. W.; OK, K. M.; YOU*, T.-S.; J. Solid State Chem. 236 (2016) 195-202, http://dx.