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. |
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| Authors: | Shalabh Gupta Gerd Meyer John D. Corbett |
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| Affiliation: | Dep. Chem., Iowa State Univ., Ames, IA 50011, USA |
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| Abstract: | ![]()
The 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. |
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| Keywords: | theory of the condensed state lanthanoids transition metals halogens |
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