Alkali subhalides: high-pressure stability and interplay between metallic and ionic bonds

2016 ◽  
Vol 18 (4) ◽  
pp. 2840-2849 ◽  
Author(s):  
G. Saleh ◽  
A. R. Oganov

The high pressure stability of alkali subhalides is rationalized by means of a thorough chemical bonding analysis.

Materials ◽  
2019 ◽  
Vol 12 (1) ◽  
pp. 145 ◽  
Author(s):  
Julia-Maria Hübner ◽  
Lev Akselrud ◽  
Walter Schnelle ◽  
Ulrich Burkhardt ◽  
Matej Bobnar ◽  
...  

BaSi3 is obtained at pressures between 12(2) and 15(2) GPa and temperatures from 800(80) and 1050(105) K applied for one to five hours before quenching. The new trisilicide crystallizes in the space group I 4 ¯ 2m (no. 121) and adopts a unique atomic arrangement which is a distorted variant of the CaGe3 type. At ambient pressure and 570(5) K, the compound decomposes in an exothermal reaction into (hP3)BaSi2 and two amorphous silicon-rich phases. Chemical bonding analysis reveals covalent bonding in the silicon partial structure and polar multicenter interactions between the silicon layers and the barium atoms. The temperature dependence of electrical resistivity and magnetic susceptibility measurements indicate metallic behavior.


2006 ◽  
Vol 39 (4) ◽  
pp. 440-448 ◽  
Author(s):  
Dolores Rodrigo ◽  
Clara Cortés ◽  
Elke Clynen ◽  
Liliane Schoofs ◽  
Ann Van Loey ◽  
...  

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