Structure variations within RSi2 and R2TSi3 silicides. Part I. Structure overview
Structure variations within RSi2 and R2TSi3 silicides. Part I. Structure overview
Nentwich, M.; Zschornak, M.; Sonntag, M.; Gumeniuk, R.; Gemming, S.; Leisegang, T.; Meyer, D. C.
Abstract
Here, structural parameters of various structure reports on RSi2 and R2TSi3 compounds [where R is an alkaline earth metal, a rare earth metal (i.e. an element of the Sc group or a lathanide), or an actinide and T is a transition metal] are summarized. The parameters comprising composition, lattice parameters a and c, ratio c/a, formula unit per unit cell and structure type are tabulated. The relationships between the underlying structure types are presented within a group–subgroup scheme (Bärnighausen diagram). Additionally, unexpectedly missing compounds within the R2TSi3 compounds were examined with density functional theory and compounds that are promising candidates for synthesis are listed. Furthermore, a correlation was detected between the orthorhombic AlB2-like lattices of, for example, Ca2AgSi3 and the divalence of R and the monovalence of T. Finally, a potential tetragonal structure with ordered Si/T sites is proposed.
Keywords: silicide; lanthanide; ordering phenomena; structure prediction; DFT
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Acta Crystallographica Section B 76(2020)2, 177-200
DOI: 10.1107/S2052520620001043
ISSN: 2052-5206
Cited 4 times in Scopus
Permalink: https://www.hzdr.de/publications/Publ-30821