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Sulfur‐ and Selenium‐Containing Compounds Potentially Exhibiting Al Ion Conductivity
Author(s) -
Meutzner Falk,
Zschornak Matthias,
Kabanov Artem A.,
Nestler Tina,
Leisegang Tilmann,
Blatov Vladislav A.,
Meyer Dirk C.
Publication year - 2019
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201901438
Subject(s) - chalcogen , valence (chemistry) , ion , density functional theory , valence electron , ionic bonding , chemical physics , crystallography , electron density , basis set , sulfur , main group element , crystal structure , materials science , selenium , computational chemistry , chemistry , electron , transition metal , physics , organic chemistry , quantum mechanics , catalysis
We have created a set of crystalline model structures exhibiting straight lines of Al 3+ connected to chalcogenides (O 2− , S 2− , and Se 2− ) connected to metal cations of varying valence (Sr 2+ , Y 3+ , Zr 4+ , Nb 5+ , and Mo 6+ ). They were relaxed with density functional theory computations and analysed by Bader partitioning. As Al 3+ ions are supposed to strongly interact with their atomic environment, we studied the electron density topology induced by higher‐valent cations in the extended chemical neighbourhood of Al. In fact, we found a general decrease of ionic charges and an increasing displacement of the chalcogenides towards higher‐valent ions for the heavier chalcogens. Therefore, we comprehensively screened S‐ and Se‐containing compounds for candidates theoretically exhibiting low migration barriers for Al 3+ ions by using Voronoi–Dirichlet partitioning and bond valence site energy calculations. The basis for this search is the Inorganic Crystal Structure Database. Indeed, we could extract six promising candidates with low Al 3+ migration barriers. which are even lower than the barriers for any other element inside of these materials. This will encourage efforts towards preparing suitable Al 3+ conductors.