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Polymorphism in Weberite Na 2 Fe 2 F 7 and its Effects on Electrochemical Properties as a Na-Ion Cathode
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Reaction Mechanism of Na-Ion Deintercalation in Na[subscript 2]CoSiO[subscript 4]
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Influence of Reduced Na Vacancy Concentrations in the Sodium Superionic Conductors Na 11+x Sn 2 P 1–x M x S 12 (M = Sn, Ge)
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Stability Enhancement in Na 0.67 Fe 0.2 Mn 0.8 O 2 Positive Electrodes via Spherical Coprecipitated Hydroxide Precursor Synthesis for Na-Ion Batteries
Mn/Fe-based layered transition metal oxides (LTMOs) are promising positive electrode materials for sodium-ion batteries (SIBs) due to their high abundance, low cost, and stable price fluctuations. At commercial scale, the fabrication of these materials commonly employs coprecipitation of hydroxide precursors, which allows for the scalable synthesis of uniform, dense particles with a tunable morphology. However, the common chelating agent (ammonia) forms unstable complexes with Fe 2+ ions, resulting in uncontrollable particle morphology and poor electrochemical properties. Here, in this study, three chelation strategies (no chelation, ammonia, oxalate) for Fe/Mn-based hydroxides are evaluated. It was found that oxalate chelation produced uniform, dense spherical hydroxide particles while particles via ammonia / no chelate routes exhibited no morphological control. The LTMOs synthesized from the oxalate-chelated hydroxide precursor formed uniform spherical particles, while the other two LTMOs showed greater variation in particle morphology. The oxalate-chelated LTMO electrode exhibited increased cycling stability due to reduced parasitic reactions with the electrolyte, as characterized by static leakage current measurements and electrochemical impedance spectroscopy.
Interfacial Reactivity and Speciation Emerging from Na-Montmorillonite Interactions with Water and Formic Acid at 200 °C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements
Reactive organic fluid - mineral interactions at elevated temperatures contribute to the evolution of planetary matter. One of the less studied but important transformations in this regard involves the reactions of formic acid with naturally occurring clays such as sodium montmorillonite. To advance a mechanistic understanding of these interactions, we use ReaxFF reactive molecular dynamics simulations in conjunction with infrared (IR) spectroscopy and X-ray scattering experiments to investigate the speciation behavior of water-formic acid mixtures on sodium montmorillonite interfaces at 473 K and 1 atm. Using a newly developed reactive forcefield, we show that the experimental IR spectra of unreacted and reacted mixture can be accurately reproduced by ReaxFF/MD. We further benchmark the simulation predictions of sodium carbonate and bicarbonate formation in the clay interlayers using Small and Wide-Angle X-ray Scattering measurements. Subsequently, leveraging the benchmarked forcefield, we interrogate the pathway of speciation reactions with emphasis on carbonate, formate, and hydroxide groups elucidating the energetics, transition states, intermediates, and preferred products. Further, we also delineate the differences in reactivities and catalytic effects of clay edges, facets, and interlayers owing to their local chemical environments, which have far reaching consequences in their speciation behavior. The experimental and simulation approaches described in this study and the transferable forcefields can be applied translationally to advance the science of clay-fluid interactions for several applications including subsurface fluid storage and recovery and clay-pollutant dynamics.
Na 1+ x Mn x /2 Zr 2– x /2 (PO 4 ) 3 as a Li + and Na + Super Ion Conductor for Solid-State Batteries
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Production of cis -Na 2 N 2 O 2 and NaNO 3 by Ball Milling Na 2 O and N 2 O in Alkali Metal Halide Salts
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Computational and experimental (re)investigation of the structural and electrolyte properties of Li 4 P 2 S 6 , Na 4 P 2 S 6 , and Li 2 Na 2 P 2 S 6
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Materials Data on Na(FeO2)2 by Materials Project
Na(FeO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.63 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.56 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the third Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the fourth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. In the fifth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the sixth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the seventh Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the eighth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the second O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the third O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the fourth O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with three ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the fifth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the sixth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the seventh O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the eighth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with five ONaFe3 trigonal pyramids, and edges with four ONa2Fe3 trigonal bipyramids. In the ninth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the tenth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na and three Fe atoms. In the twelfth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with five ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the thirteenth O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the fourteenth O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with three ONaFe3 trigonal pyramids. In the fifteenth O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the sixteenth O site, O is bonded to two Na and three Fe atoms to form distorted ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids.
Materials Data on Na(FeO2)2 by Materials Project
Na(FeO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.57 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.57 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.55 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.56 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the fourth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the fifth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the sixth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are five shorter (2.03 Å) and one longer (2.04 Å) Fe–O bond lengths. In the seventh Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–1.99 Å. In the eighth Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Fe–O bond lengths. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the second O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the third O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the fourth O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the fifth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the sixth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the seventh O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the eighth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the ninth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the tenth O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the eleventh O site, O is bonded to one Na and three Fe atoms to form ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the twelfth O site, O is bonded to one Na and three Fe atoms to form distorted ONaFe3 trigonal pyramids that share corners with four ONa2Fe3 trigonal bipyramids, corners with six ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and an edgeedge with one ONaFe3 trigonal pyramid. In the thirteenth O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the fourteenth O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the fifteenth O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids. In the sixteenth O site, O is bonded to two Na and three Fe atoms to form ONa2Fe3 trigonal bipyramids that share corners with five ONa2Fe3 trigonal bipyramids, corners with four ONaFe3 trigonal pyramids, edges with four ONa2Fe3 trigonal bipyramids, and edges with four ONaFe3 trigonal pyramids.
Materials Data on Na by Materials Project
Na is alpha structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to sixteen Na atoms. There are twelve shorter (4.03 Å) and four longer (4.11 Å) Na–Na bond lengths. In the second Na site, Na is bonded in a 3-coordinate geometry to ten Na atoms. There are three shorter (3.67 Å) and six longer (3.97 Å) Na–Na bond lengths. In the third Na site, Na is bonded in a 11-coordinate geometry to eleven Na atoms. There are a spread of Na–Na bond distances ranging from 3.38–3.83 Å. In the fourth Na site, Na is bonded to twelve Na atoms to form a mixture of distorted face, edge, and corner-sharing NaNa12 cuboctahedra. There are two shorter (3.79 Å) and four longer (3.94 Å) Na–Na bond lengths.