Abstract
The quest for solid-state materials with tailored chemical and physical features stimulates the search for general prescriptions to recognize and forecast their electronic structures providing valuable information about the experimentally determined bulk properties at the atomic scale. Although the concepts first introduced by Zintl and Hume–Rothery help to understand and forecast the bonding motifs in several intermetallic compounds, there is an emerging group of compounds dubbed as polar intermetallic phases whose electronic structures cannot be categorized by the aforementioned conceptions. These polar intermetallic compounds can be divided into two categories based on the building units in their crystal structures and the expected charge distributions between their components. On the one hand, there are polar intermetallic compounds composed of polycationic clusters surrounded by anionic ligands, while, on the other hand, the crystal structures of other polar intermetallic compounds comprise polyanionic units combined with monoatomic cations. In this review, we present the quantum chemical techniques to gain access to the electronic structures of polar intermetallic compounds, evaluate certain trends from a survey of the electronic structures of diverse polar intermetallic compounds, and show options based on quantum chemical approaches to predict the properties of such materials.
Highlights
The knowledge of its electronic structure that is distributed through chemical bonds between atoms arranged in a well-defined long-range order in its crystal structure provides valuable information about the physical properties of the respective compound [1]
The survey of the tendencies within the electronic band structures and the bonding motifs for the inspected compounds comprising polycationic fragments paired with anionic ligands or polyanionic units combined with monoatomic cations indicates that two general aspects appear to be important to systemically understand the electronic structures for these materials: (a)
One may wonder how these prerequisites can be implemented in general instructions to predict the existence ranges of intermetallic compounds
Summary
The knowledge of its electronic structure that is distributed through chemical bonds between atoms arranged in a well-defined long-range order in its crystal structure provides valuable information about the physical properties of the respective compound [1]. The two aforesaid concepts help to understand the bonding motifs in quite a lot of intermetallic compounds, there is an emerging group of intermetallic compounds classified as polar intermetallic phases which comprise polar intermetallic bonds but lack in straightforward valence electron rules [5,6,7] These polar intermetallic phases show lower valence electron concentration (e/a) relative to those of the Zintl phases, but close to those of the Hume–Rothery phases (Scheme 1). The existence of such polar intermetallic phases raises the question of whether there are previously unknown fundamental directives that help to classify and to forecast the nature of bonding in them. To their respective valence electron concentrations (e/a) [25]
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