The family of LiCo6P4 type compounds - trends in electronic structure and chemical bonding
Idioma
en
Article de revue
Este ítem está publicado en
Journal of Inorganic and General Chemistry / Zeitschrift für anorganische und allgemeine Chemie. 2014, vol. 640, n° 8-9, p. 1641-1647
Wiley-VCH Verlag
Resumen en inglés
Selected ternary compounds of the family of AT6X4 (LiCo6P4-type) intermetallics were studied by ab initio methods with respect to their electronic structures and chemical bonding. The bonding characteristics highlight the ...Leer más >
Selected ternary compounds of the family of AT6X4 (LiCo6P4-type) intermetallics were studied by ab initio methods with respect to their electronic structures and chemical bonding. The bonding characteristics highlight the role of the three-dimensional [T6X4] polyanionic networks which, within the hexagonal channels, accommodate loosely bonded A cations. In alkali metal based compounds, when T is replaced by indium (e.g. in KIn6Au4) the reverse occupancy leads to positively charged In (ca. +0.5) and negatively charged Au (ca. -0.9). Peculiar magnetic behavior is traced out whereby a magnetic order is identified only when T is a 3d element, which polarizes and induces a negative small moment on A (U) as in UCr6P4 oppositely to CeRh6X4 for X = Si, Ge.< Leer menos
Palabras clave en inglés
LiCo6P4-type structure
Electronic structure
Trends in chemical bonding
Orígen
Importado de HalCentros de investigación