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A novel class of oxynitrides stabilized by nitrogen dimer formation.


ABSTRACT: Despite the wide applicability of oxynitrides from photocatalysis to refractory coatings, our understanding of the materials has been limited in terms of their thermodynamics. The configurational entropy via randomly mixed O/N or via cation vacancies are known to stabilize oxynitrides, despite the positive formation enthalpies. Here, using tin oxynitrides as a model system, we show by ab initio computations that oxynitrides in seemingly charge-unbalanced composition stabilize by forming pernitrides among metal-(O,N)6 octahedra. The nitrogen pernitride dimer, =(N-N)=, results in the effective charge of -4, facilitating the formation of nitrogen-rich oxynitrides. We report that the dimer forms only in structures with corner-sharing octahedra, since the N-N bond formation requires sufficient rotational degrees of freedom among the octahedra. X-ray photoemission spectra of the synthesized tin oxynitride films reveal two distinct nitrogen bonding environments, confirming the computation results. This work opens the search space for a novel kind of oxynitrides stabilized by N dimer formation, with specific structural selection rules.

SUBMITTER: Kim S 

PROVIDER: S-EPMC6160415 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature

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A novel class of oxynitrides stabilized by nitrogen dimer formation.

Kim Sangtae S   Gwon Hyo Jin HJ   Paek Sung Wook SW   Kim Seong Keun SK   Choi Ji-Won JW   Kim Jin-Sang JS   Choi Jung-Hae JH   Kang Chong-Yun CY   Baek Seung-Hyub SH  

Scientific reports 20180927 1


Despite the wide applicability of oxynitrides from photocatalysis to refractory coatings, our understanding of the materials has been limited in terms of their thermodynamics. The configurational entropy via randomly mixed O/N or via cation vacancies are known to stabilize oxynitrides, despite the positive formation enthalpies. Here, using tin oxynitrides as a model system, we show by ab initio computations that oxynitrides in seemingly charge-unbalanced composition stabilize by forming pernitri  ...[more]

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