ChemInform Abstract: Contrasts in Structural and Bonding Representations among Polar Intermetallic Compounds. Strongly Differentiated Hamilton Populations for Three Related Condensed Cluster Halides of the Rare‐Earth Elements.

Abstract

AbstractThe crystal and electronic structures of three related Ln3MX3 (Ln: lanthanoid; M: transition metal; X: Cl, I) phases, Pr3RuI3 (space group P21/m), Gd3MnI3 (P21/m), and Pr3RuCl3 (Pnma) containing extended mixed‐metal chains are compared and contrasted using LMTO‐ASA calculations with local spin density approximation and crystal orbital Hamilton population analyses.