RT Journal Article T1 Unveiling the Correlation between the Crystalline Structure of M‐Filled CoSb3 (M = Y, K, Sr) Skutterudites and Their Thermoelectric Transport Properties A1 Gainza, Javier A1 Serrano‐Sánchez, Federico A1 Rodrigues, João A1 Prado Gonjal, Jesús De La Paz A1 Nemes, Norbert Marcel A1 Biskup Zaja, Nevenko A1 Dura, Oscar A1 Martínez, José A1 Fauth, François A1 Alonso, José AB Skutterudite‐type pnictides based on CoSb3 are promising semiconductor materials for thermoelectric applications. An exhaustive structural characterization by synchrotron X‐ray powder diffraction of different M‐filled CoSb3 (M = Y, K, Sr, La, Ce, Yb) skutterudites, with a panoply of M atoms with very different chemical nature, allows to better understand the effects of filling from a crystallo‐chemical point of view. These analyses focus on the correlation of chemical and structural features with the enhanced thermoelectric properties displayed by certain families of filled‐CoSb3 skutterudites. These are mainly determined by Sb positional parameters, yielding Oftedal plots that depend on the filling fraction, ionic state, and atomic radius of the filler. Together with the distortion of [Sb4] rings and [CoSb6] octahedra present in the skutterudite structure, these results are linked to the band‐convergence concept and its influence on the thermoelectric transport properties. Here, the structural changes observed in the different chemical compositions are relevant to understand the improved thermoelectric performance of single partially filled n‐type skutterudites. PB Wiley SN 1616-301X YR 2020 FD 2020 LK https://hdl.handle.net/20.500.14352/95884 UL https://hdl.handle.net/20.500.14352/95884 LA eng NO Gainza, Javier, et al. «Unveiling the Correlation between the Crystalline Structure of M‐Filled CoSb 3 (M = Y, K, Sr) Skutterudites and Their Thermoelectric Transport Properties». Advanced Functional Materials, vol. 30, n.o 36, septiembre de 2020, p. 2001651. https://doi.org/10.1002/adfm.202001651. NO Ministerio de Ciencia, Innovación y Universidades (España) NO European Commission NO Universidad Complutense de Madrid NO Comunidad de Madrid DS Docta Complutense RD 7 oct 2024