Abstract
Although the electronic structures of several tellurides have been recognized by applying the Zintl-Klemm concept, there are also tellurides whose electronic structures cannot be understood by applications of the aforementioned idea. To probe the appropriateness of the valence-electron transfers as implied by Zintl-Klemm treatments of ALn2Ag3Te5-type tellurides (A = alkaline-metal; Ln = lanthanide), the electronic structure and, furthermore, the bonding situation was prototypically explored for RbPr2Ag3Te5. The crystal structure of that type of telluride is discussed for the examples of RbLn2Ag3Te5 (Ln = Pr, Nd), and it is composed of tunnels which are assembled by the tellurium atoms and enclose the rubidium, lanthanide, and silver atoms, respectively. Even though a Zintl-Klemm treatment of RbPr2Ag3Te5 results in an (electron-precise) valence-electron distribution of (Rb+)(Pr3+)2(Ag+)3(Te2−)5, the bonding analysis based on quantum-chemical means indicates that a full electron transfer as suggested by the Zintl-Klemm approach should be considered with concern.
Highlights
The understanding and, the tailored design of the physical properties for a given solid-state material requires a proper knowing of its electronic structure [1,2]
We examine the electronic structure and, the nature of bonding for one representative of the ALn2 Ag3 Te5 -type (A = alkaline-metal; Ln = lanthanide), whose crystal structure will be described for the examples of
RbLn2 Ag3 Te5 (Ln = Pr, Nd) crystallize with the orthorhombic space group Cmcm (Tables 1 and 2). Their crystal structures are composed of one-dimensional tunnels (Figure 1), which are assembled by the tellurium atoms and enclose the rubidium, silver, and lanthanide atoms
Summary
The understanding and, the tailored design of the physical properties for a given solid-state material requires a proper knowing of its electronic (band) structure [1,2]. The energy arising from the bonds within a given solid-state material plays an important role with regard to its total energy, the interpretation of the nature of bonding has still remained challenging for one particular class of solid-state materials, i.e., intermetallic phases [5]. Certain concepts, e.g., those stated by Hume-Rothery [6,7,8] or Zintl and Klemm [9,10,11], help to understand the distributions of valence-electrons in some intermetallics. More recent research [1,12] on polar intermetallic compounds revealed the existence of polyanionic or polycationic units (“clusters”) which are combined with monoatomic counterions, but are electron-poorer relative to Zintl phases
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