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Alkali and Alkaline Earth Metal Salts of cyclic N4x– Anions, where x = 1, 2 and 3: a First-Principles Crystal Structure Prediction Sergey V. Bondarchuk A recent study of binary MgxNy systems proved that nature is much more inventive than any human imagination [1]. It was found that N4 species can be recovered to ambient conditions in the form of syn-N44– anions in Mg2N4. We have studied recoverability of other similar anions, including syn- and anti-N42–, and found that these are unstable at ambient conditions. Meanwhile, the cyclic form of N4 (tetrazete, c-N4), appeared to be dynamically, mechanically and thermally stable in crystalline form at ambient conditions, that follows from our first-principles crystal structure prediction and ab initio molecular dynamics simulations. Moreover, metal salts of c-N4x– with several alkali and alkaline earth metals are found to be stable in a wide range of oxidation states (x = 1, 2 and 3). Thus, crystal structures of the following salts were predicted and their properties were studied. Depending on both nature of the metal cation and stoichiometry, these demonstrate a wide scattering in properties, namely, band gap, bulk modulus, enthalpy of formation, etc. Thus, further study of such salts is of great importance. References: [1] Laniel D, Winkler B, Koemets E, Fedotenko T, Bykov M, Bykova E, Dubrovinsky L and Dubrovinskaia N 2019 Nat. Commun. 10 451.

Quantum 2020

Alkali and Alkaline Earth Metal Salts of cyclic N4x– Anions, where x = 1, 2 and 3: a First-Principles Crystal Structure Prediction

crystal structure prediction

metal salt

nitrogen allotrope

first-principles calculation

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Early career and leading researchers from universities, industry and government worldwide came together to share, learn and collaborate on the latest research and emerging areas of high interest across quantum science and technology. 

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