Rationalizing the alkali ions distribution along the honeycomb layered (Li,Na)2SnO3 pseudo solid solution

IF 9.1 2区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Progress in Solid State Chemistry Pub Date : 2023-06-01 DOI:10.1016/j.progsolidstchem.2023.100403
Romain Berthelot , Carla Crobu , Eunice Mumba Mpanga , Bernard Fraisse , Marie-Liesse Doublet
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Abstract

Alkali-rich layered oxides Li2SnO3 and Na2SnO3 are isostructural, but no alkali-mixed compositions have been reported so far. While the thermodynamic stability of such mixed compositions is predicted by DFT calculations mainly for the sodium-rich side, single-phase compounds Li2-xNaxSnO3 were successfully obtained in the whole composition range (0 ≤ x ≤ 2) by conventional solid-state synthesis thanks to a quenching procedure at the end of the heat treatment. From Li2SnO3 to Na2SnO2, the evolution of the cell parameters and the DFT calculations demonstrate that the lithium-to-sodium substitution occurs firstly inside the alkali layer up to Li0.5Na1.5SnO3 and then in the honeycomb layer.

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使碱离子沿蜂窝层状(Li,Na)2SnO3伪固溶体的分布合理化
富碱层状氧化物Li2SnO3和Na2SnO3是同结构的,但迄今为止还没有报道过混合碱的成分。这种混合成分的热力学稳定性主要是通过DFT计算来预测的,主要针对富钠的一面,而通过传统的固态合成方法,由于热处理结束时的淬火过程,成功地在整个成分范围(0≤x≤2)内获得了单相化合物Li2-xNaxSnO3。从Li2SnO3到Na2SnO2,电池参数的演变和DFT计算表明,锂-钠取代首先发生在碱层内部,直到Li0.5Na1.5SnO3,然后在蜂窝层中发生。
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来源期刊
Progress in Solid State Chemistry
Progress in Solid State Chemistry 化学-无机化学与核化学
CiteScore
14.10
自引率
3.30%
发文量
12
期刊介绍: Progress in Solid State Chemistry offers critical reviews and specialized articles written by leading experts in the field, providing a comprehensive view of solid-state chemistry. It addresses the challenge of dispersed literature by offering up-to-date assessments of research progress and recent developments. Emphasis is placed on the relationship between physical properties and structural chemistry, particularly imperfections like vacancies and dislocations. The reviews published in Progress in Solid State Chemistry emphasize critical evaluation of the field, along with indications of current problems and future directions. Papers are not intended to be bibliographic in nature but rather to inform a broad range of readers in an inherently multidisciplinary field by providing expert treatises oriented both towards specialists in different areas of the solid state and towards nonspecialists. The authorship is international, and the subject matter will be of interest to chemists, materials scientists, physicists, metallurgists, crystallographers, ceramists, and engineers interested in the solid state.
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