Combined Theoretical and Experimental Approach to the Discovery of Electrochemically Active Mixed Polyanionic Phosphatonitrates, AFePO4NO3 (A = NH4/Li, K)

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• 作者：Hooman Yaghoobnejad Asl ; Amitava Choudhury
• 刊名：Chemistry of Materials
• 出版年：2016
• 出版时间：July 26, 2016
• 年：2016
• 卷：28
• 期：14
• 页码：5029-5036
• 全文大小：492K
• 年卷期：0
• ISSN：1520-5002

文摘

A new class of mixed polyanionic transition metal phosphatonitrate with the general formula AFePO₄NO₃ (A = NH₄/Li, K) has been synthesized following a computational predictive study based on DFT calculations. Structures of the crystalline products have been solved through synchrotron powder XRD and single-crystal XRD techniques. This class of materials exhibits the rare coordination of PO₄^3– and NO₃^– to a single transition metal center and is structurally related to the rare mineral bonshtedtite (Na₃FePO₄CO₃), which has been used as the initial model for predicting phosphatonitrates. (NH₄)_1–xLi_xFePO₄NO₃ has been found to be capable of reversible electrochemical Li- and Na-ion intercalation in the potential range 2.0–4.2 V at a theoretical capacity of ca. 116 mAh·g^–1. Various aspects of structural, chemical/electrochemical, and spectroscopic features of AFePO₄NO₃ have been discussed in this article.