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1.
Acta Crystallogr B Struct Sci Cryst Eng Mater ; 76(Pt 2): 177-200, 2020 Apr 01.
Artigo em Inglês | MEDLINE | ID: mdl-32831221

RESUMO

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.

2.
Acta Crystallogr B Struct Sci Cryst Eng Mater ; 76(Pt 3): 378-410, 2020 Jun 01.
Artigo em Inglês | MEDLINE | ID: mdl-32831258

RESUMO

To gain an overview of the various structure reports on RSi2 and R2TSi3 compounds (R is a member of the Sc group, an alkaline earth, lanthanide or actinide metal, T is a transition metal), compositions, lattice parameters a and c, ratios c/a, formula units per unit cell, and structure types are summarized in extensive tables and the variations of these properties when varying the R or T elements are analyzed. Following the structural systematization given in Part I, Part II focuses on revealing the driving factors for certain structure types, in particular, the electronic structure. Here, concepts of different complexity are presented, including molecular orbital theory, the principle of hard and soft acids and bases, and a Bader analysis based on Density Functional Theory calculations for representatives of the reported structure types. The potential Si/T ordering in different structures is discussed. Additionally, the influences from intrinsic and extrinsic properties (e.g. elemental size and electronics as well as lattice parameters and structure type) are investigated on each other using correlation plots. Thermal treatment is identified as an important factor for the ordering of Si/T atoms.

3.
Phys Rev Lett ; 102(8): 087601, 2009 Feb 27.
Artigo em Inglês | MEDLINE | ID: mdl-19257786

RESUMO

A (001) SrTiO3 wafer has been investigated in situ at room temperature under application of a static electric field of varying polarity by fluorescence x-ray absorption near edge structure (XANES) analysis at the Sr-K and Ti-K absorption edges. The XANES spectra show a clear shift of the Ti-K absorption edge energy. The shift is attributed to a change of the Ti valence state in a volume invoked by diffusion of the oxygen ions and vacancies. No shift was observed for the Sr-K absorption edge energy. Theoretical calculations support these findings.

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