Synthesis and Electrochemical Characterization of Carbonophosphates; A New Family of Intercalation Compounds Discovered by Ab Initio Computing

Matts, Ian L; Chen, Hailong; Hautier, Geoffroy; Ceder, Gerbrand

doi:10.1149/ma2012-02/8/681

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“…We also noticed that many solid solution phases can be made by mixing various transition metal sources in the starting materials. For example, a series of Fe−Mn solid solution phases, such as Na 3 (Fe x Mn 1−x )(PO 4 )(CO 3 ) (x = 0.1, 0.2, and 0.3) 25 and Na 3 (Co 0.5 Mn 0.5 )(PO 4 )(CO 3 ) (see Figure S2 in Supporting Information for XRD pattern), have also been synthesized which implies that, at least for Fe, Mn, and Co, it is very possible to obtain 0−100% solid solution in the sidorenkite structure with any two or more of these elements.…”

Section: ■ Resultsmentioning

confidence: 99%

Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates

2012

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Ab initio-based high-throughput computing and screening are now being used to search and predict new functional materials and novel compounds. However, systematic experimental validation on the predictions remains highly challenging, yet desired. Careful comparison between computational predictions and experimental results is sparse in the literature. Here we report on a systematic experimental validation on previously presented computational predictions of a novel alkali carbonophosphate family of compounds. We report the successful hydrothermal synthesis and structural characterization of multiple sodium carbonophosphates. The experimental conditions for formation of the carbonophosphates and the computational results are compared and discussed. We also demonstrate topotactic chemical de-sodiation of one of the compounds, indicating the potential use of this novel class of compounds as Li(+) or Na(+) insertion electrodes.

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Section: ■ Resultsmentioning

confidence: 99%