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

Yaghoobnejad Asl, Hooman; Choudhury, Amitava

doi:10.1021/acs.chemmater.6b01755

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

Journal Article · Mon Jun 20 00:00:00 EDT 2016 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.6b01755· OSTI ID:1324793

Yaghoobnejad Asl, Hooman ^[1]; Choudhury, Amitava ^[1]

Missouri Univ. of Science and Technology, Rolla, MO (United States)

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. In conclusion, various aspects of structural, chemical/electrochemical, and spectroscopic features of AFePO₄NO₃ have been discussed in this article.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1324793

Journal Information:: Chemistry of Materials, Vol. 28, Issue 14; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 12 works

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

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