Mette Stokkebro Schmøkel, Lasse Bjerg, Finn Krebs Larsen, Jacob Overgaard, Simone Cenedese, Mogens Christensen, Georg K H Madsen, Carlo Gatti, Eiji Nishibori, Kunihisa Sugimoto, Masaki Takata, Bo Brummerstedt Iversen
CoSb3 is an example of a highly challenging case for experimental charge-density analysis due to the heavy elements (suitability factor of ∼0.01), the perfect crystallinity and the high symmetry of the compound. It is part of a family of host-guest structures that are potential candidates for use as high-performance thermoelectric materials. Obtaining and analysing accurate charge densities of the undoped host structure potentially can improve the understanding of the thermoelectric properties of this family of materials...
November 2013: Acta Crystallographica. Section A, Foundations of Crystallography