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Structure Prediction of Binary Pernitride MN 2 Compounds (M=Ca, Sr, Ba, La, and Ti)
Author(s) -
Kulkarni A.,
Schön J. C.,
Doll K.,
Jansen M.
Publication year - 2013
Publication title -
chemistry – an asian journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.18
H-Index - 106
eISSN - 1861-471X
pISSN - 1861-4728
DOI - 10.1002/asia.201200794
Subject(s) - tin , valence (chemistry) , valence electron , metal , ion , ab initio , ionic bonding , crystallography , chemical physics , materials science , chemistry , electron , inorganic chemistry , computational chemistry , physics , metallurgy , organic chemistry , quantum mechanics
Metal‐pernitride compounds belong to a class of chemical systems in which both the complex ions and the non‐bonding electrons may play roles in the formation of their modified crystalline structures. To investigate this issue, the energy landscapes of pernitrides of metals with different maximum valence (M=Ca, Sr, Ba, La, and Ti) were globally explored on the ab initio level at standard and high pressures, thereby yielding possible (meta)stable modifications in these systems together with information on how the landscape changed as function of the valence of the metal cation. For all of the systems in which no compounds had been synthesized so far, we predicted the existence of kinetically stable modifications that should, in principle, be experimentally accessible. In particular, TiN 2 should crystallize in a new structure type, TiN 2 ‐I.