Li3VP3O9N as a Multielectron Redox Cathode for Li-Ion Battery

Liu, Jue; Yin, Liang; Yang, Xiao-Qing; Khalifah, Peter G.

doi:10.1021/acs.chemmater.8b01114

Title: Li₃VP₃O₉N as a Multielectron Redox Cathode for Li-Ion Battery

Journal Article · Wed May 23 00:00:00 EDT 2018 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.8b01114· OSTI ID:1469792

^[1]; Yin, Liang ^[2];

^[3];

^[1]

Brookhaven National Lab. (BNL), Upton, NY (United States); Stony Brook Univ., NY (United States)
Stony Brook Univ., NY (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)

Li₃VP₃O₉N was for the first time synthesized from its sodium analogue Na₃VP₃O₉N using a solid–solid Li⁺/Na⁺ ion-exchange method. This lithium variant of nitridophosphate is found to possess similar crystal structure (space group P2₁3) as its sodium analogue Na₃VP₃O₉N (a = 9.4507(1) Å) but with much smaller lattice parameter (a = 9.1237(1) Å). The crystal structure of Li₃VP₃O₉N was solved and refined using combined synchrotron X-ray and time-of-flight neutron powder diffraction data, allowing the three distinct lithium-ion sites to be identified. A lithium bond valence sum difference map calculation suggests the existence of isotropic three-dimensional lithium-ion-conducting pathways with a minimum valence threshold |ΔV| of 0.02. Li₃VP₃O₉N behaves as a promising reversible cathode material for rechargeable lithium-ion batteries with an average V³⁺/V⁴⁺ redox potential of 3.8 V (vs Li⁺/Li). Both cyclic voltammetry tests and chemical delithiation (using NO₂BF₄) indicate it is possible to partially remove the second lithium from the structure, though only at very high potentials (>4.9 V vs Li⁺/Li). It is also found that the unit cell volume of this compound expands instead of shrinking upon lithium removal, a rare phenomenon for polyanion-based cathodes. This abnormal volume expansion is found to be associated with the drastic expansion of the Li1(O1)₃N tetrahedral site after removing lithium from this site.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Northeastern Center for Chemical Energy Storage (NECCES); Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)

Grant/Contract Number:: SC0012704

OSTI ID:: 1469792

Report Number(s):: BNL-209033-2018-JAAM

Journal Information:: Chemistry of Materials, Vol. 30, 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: 8 works

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Title: Li3VP3O9N as a Multielectron Redox Cathode for Li-Ion Battery

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