| People | Locations | Statistics |
|---|---|---|
| Naji, M. |
| |
| Motta, Antonella |
| |
| Aletan, Dirar |
| |
| Mohamed, Tarek |
| |
| Ertürk, Emre |
| |
| Taccardi, Nicola |
| |
| Kononenko, Denys |
| |
| Petrov, R. H. | Madrid |
|
| Alshaaer, Mazen | Brussels |
|
| Bih, L. |
| |
| Casati, R. |
| |
| Muller, Hermance |
| |
| Kočí, Jan | Prague |
|
| Šuljagić, Marija |
| |
| Kalteremidou, Kalliopi-Artemi | Brussels |
|
| Azam, Siraj |
| |
| Ospanova, Alyiya |
| |
| Blanpain, Bart |
| |
| Ali, M. A. |
| |
| Popa, V. |
| |
| Rančić, M. |
| |
| Ollier, Nadège |
| |
| Azevedo, Nuno Monteiro |
| |
| Landes, Michael |
| |
| Rignanese, Gian-Marco |
|
Ceder, Gerbrand
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (9/9 displayed)
- 2024Alkali‐Ion‐Assisted Activation of ε‐VOPO<sub>4</sub> as a Cathode Material for Mg‐Ion Batteriescitations
- 2019Non-equilibrium crystallization pathways of manganese oxides in aqueous solutioncitations
- 2017Electronic-structure origin of cation disorder in transition-metal oxidescitations
- 2016Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structurescitations
- 2014High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stabilitycitations
- 2014Band structure engineering through orbital interaction for enhanced thermoelectric power factorcitations
- 2011Iron and Manganese Pyrophosphates as Cathodes for Lithium-Ion Batteriescitations
- 2011Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computationscitations
- 2004Structural study of the T#2-LixCoO2 (0.52 < x < or = 0.72) phasecitations
Places of action
| Organizations | Location | People |
|---|
article
Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures
Abstract
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. Furthermore, this observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn<sub>3</sub>N<sub>4</sub> spinel 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.