Title

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

Abstract

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-xLixFePO4NO3 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.

Department(s)

Chemistry

Keywords and Phrases

Single crystals; Experimental approaches; General formulas; Ion intercalation; Single crystal XRD; Spectroscopic features; Synchrotron powder XRD; Theoretical capacity; Transition-metal centers; Transition metals

International Standard Serial Number (ISSN)

0897-4756

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2016 American Chemical Society (ACS), All rights reserved.


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