Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures
| Autor: | Christopher M. Caskey, Sarah Shulda, Andriy Zakutayev, Bernardo Orvananos, David Prendergast, Dennis Nordlund, Alon Kukliansky, Steve Christensen, Craig P. Schwartz, David R. Diercks, Gerbrand Ceder, David S. Ginley, Aaron M. Holder, Xiuwen Zhang, Ryan M. Richards, Svitlana Pylypenko, Vladan Stevanović, David Biagioni, Wenhao Sun, John D. Perkins, William Tumas, Amir Natan, Stephan Lany |
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| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Materials science
General Physics and Astronomy chemistry.chemical_element FOS: Physical sciences 02 engineering and technology Crystal structure Nitride engineering.material 010402 general chemistry Energy minimization 01 natural sciences ARTICLES Engineering X-Ray Diffraction Metastability Nitriles Physical and Theoretical Chemistry Condensed Matter - Materials Science Chemical Physics Valence (chemistry) Molecular Structure Materials Science (cond-mat.mtrl-sci) Computational Physics (physics.comp-ph) 021001 nanoscience & nanotechnology cond-mat.mtrl-sci 0104 chemical sciences Delafossite chemistry physics.comp-ph Tin Chemical physics Physical Sciences Chemical Sciences engineering Quantum Theory Crystallization 0210 nano-technology Ground state Physics - Computational Physics |
| Zdroj: | Caskey, CM; Holder, A; Shulda, S; Christensen, ST; Diercks, D; Schwartz, CP; et al.(2016). Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures. Journal of Chemical Physics, 144(14). doi: 10.1063/1.4945561. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/3000m6q5 The Journal of chemical physics, vol 144, iss 14 |
| DOI: | 10.1063/1.4945561. |
| Popis: | © 2016 Author(s). Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non-ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here, we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experiments indicate that this novel material is N-deficient SnN with tin in the mixed ii/iv valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. This observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn3N4spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of metastable materials. In addition to reporting on the discovery of the simple binary SnN compound, this paper illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials. |
| Databáze: | OpenAIRE |
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