Crystallization of molybdenum and lithium double phosphates

Lesnyak, Vladimir; Slobodyanik, Nikolay S.

doi:10.1007/bf02522793

Cited by 3 publications

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“…Evidence for their synthesis with M = Fe and Cr are presented in Murashova et al We also predict the existence of two molybdenum compounds with the NASICON-like structure (Li 3 Mo 2 (PO 4 ) 3 and LiMo 2 (PO 4 ) 3 ). Although not referenced in the ICSD, synthesis of those compounds has been claimed in the literature . Similarly, the Li 3 Cr 2 (PO 4 ) 3 NASICON is absent in the ICSD but referenced in several papers. , This demonstrates the ability of a substitution algorithm coupled with a DFT phase stability analysis to discover new phases beyond the ICSD 2006 data set.…”

Section: Resultsmentioning

confidence: 97%

“…Although not referenced in the ICSD, synthesis of those compounds has been claimed in the literature. 53 Similarly, the Li 3 Cr 2 (PO 4 ) 3 NASI-CON is absent in the ICSD but referenced in several papers. 53,54 This demonstrates the ability of a substitution algorithm coupled with a DFT phase stability analysis to discover new phases beyond the ICSD 2006 data set.…”

Section: Resultsmentioning

confidence: 99%

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Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations

et al. 2011

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Phosphate materials are being extensively studied as lithium-ion battery electrodes. In this work, we present a highthroughput ab initio analysis of phosphates as cathode materials. Capacity, voltage, specific energy, energy density, and thermal stability are evaluated computationally on thousands of compounds. The limits in terms of gravimetric and volumetric capacity inherent to the phosphate chemistry are determined. Voltage ranges for all redox couples in phosphates are provided, and the structural factors influencing the voltages are analyzed. We reinvestigate whether phosphate materials are inherently safe and find that, for the same oxidation state, oxygen release happens thermodynamically at lower temperature for phosphates than for oxides. These findings are used to recommend specific chemistries within the phosphate class and to show the intrinsic limits of certain materials of current interest (e.g., LiCoPO 4 and LiNiPO 4 ).

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Section: Resultsmentioning

confidence: 97%

Section: Resultsmentioning

confidence: 99%

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations

et al. 2011

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NASICON-type NaMo2(PO4)3: Electrochemical activity of the Mo+4 polyanion compound in Na-cell

Panin

Drozhzhin

Fedotov

et al. 2018

Electrochimica Acta

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Computational screening and first-principles investigations of NASICON-type Li_xM₂(PO₄)₃ as solid electrolytes for Li batteries

Zhao

Zhang

et al. 2018

J. Mater. Chem. A

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Crystallization of molybdenum and lithium double phosphates

Cited by 3 publications

References 2 publications

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations

NASICON-type NaMo2(PO4)3: Electrochemical activity of the Mo+4 polyanion compound in Na-cell

Computational screening and first-principles investigations of NASICON-type Li_xM₂(PO₄)₃ as solid electrolytes for Li batteries

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Crystallization of molybdenum and lithium double phosphates

Cited by 3 publications

References 2 publications

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations

NASICON-type NaMo2(PO4)3: Electrochemical activity of the Mo+4 polyanion compound in Na-cell

Computational screening and first-principles investigations of NASICON-type LixM2(PO4)3 as solid electrolytes for Li batteries

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Computational screening and first-principles investigations of NASICON-type Li_xM₂(PO₄)₃ as solid electrolytes for Li batteries