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

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