Structural and Na-ion conduction characteristics of Na3PSxSe4–x

doi:10.1039/c6ta03027k

Title: Structural and Na-ion conduction characteristics of Na₃PS_xSe_4–x

Abstract

The recent discovery of the isostructrual cubic Na₃PS₄ and Na₃PSe₄ as fast Na-ion conductors provided a general structural framework for the exploration of new sodium superionic conductors. In this work, we systematically investigated the structures and ionic conduction characteristics of a series of compounds with the general chemical formula of Na₃PS_xSe_4–x. Synthesis of Na₃PS₄ under different conditions (e.g., temperature, reaction vessel, mass of the precursors) reveals the reactivity of the precursors with the reaction tubes, producing different polymorphs. X-ray diffraction studies on the solid solution phases Na₃PS_xSe_4–x identified a tetragonal-to-cubic phase transition with increasing Se concentration. This observation is consistent with the computed stability of the tetragonal and cubic polymorphs, where the energy difference between the two polymorphs becomes very close to zero in Se-rich compositions. Furthermore, ab initio molecular dynamic simulations suggest that the fast Na-ion conduction in Na₃PS_xSe_4–x may not be causally related with the symmetry or the composition of these phases. The formation of defects, instead, enables fast Na-ion conduction in this class of materials.

Authors:

Bo, Shou -Hang ^[1]; Wang, Yan ^[2]; Ceder, Gerbrand ^[3]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)

Publication Date:: 2016-05-19

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1393007

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Materials Chemistry. A

Additional Journal Information:: Journal Volume: 4; Journal Issue: 23; Journal ID: ISSN 2050-7488

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Bo, Shou -Hang, Wang, Yan, and Ceder, Gerbrand. Structural and Na-ion conduction characteristics of Na3PSxSe4–x.  United States: N. p., 2016. 
        Web.  doi:10.1039/c6ta03027k.

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                    Bo, Shou -Hang, Wang, Yan, & Ceder, Gerbrand. Structural and Na-ion conduction characteristics of Na3PSxSe4–x.  United States.  doi:10.1039/c6ta03027k.

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                    Bo, Shou -Hang, Wang, Yan, and Ceder, Gerbrand. Thu .  
        "Structural and Na-ion conduction characteristics of Na3PSxSe4–x".  United States.  doi:10.1039/c6ta03027k.  https://www.osti.gov/servlets/purl/1393007.

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@article{osti_1393007,

  title        = {Structural and Na-ion conduction characteristics of Na3PSxSe4–x},

  author       = {Bo, Shou -Hang and Wang, Yan and Ceder, Gerbrand},

  abstractNote = {The recent discovery of the isostructrual cubic Na3PS4 and Na3PSe4 as fast Na-ion conductors provided a general structural framework for the exploration of new sodium superionic conductors. In this work, we systematically investigated the structures and ionic conduction characteristics of a series of compounds with the general chemical formula of Na3PSxSe4–x. Synthesis of Na3PS4 under different conditions (e.g., temperature, reaction vessel, mass of the precursors) reveals the reactivity of the precursors with the reaction tubes, producing different polymorphs. X-ray diffraction studies on the solid solution phases Na3PSxSe4–x identified a tetragonal-to-cubic phase transition with increasing Se concentration. This observation is consistent with the computed stability of the tetragonal and cubic polymorphs, where the energy difference between the two polymorphs becomes very close to zero in Se-rich compositions. Furthermore, ab initio molecular dynamic simulations suggest that the fast Na-ion conduction in Na3PSxSe4–x may not be causally related with the symmetry or the composition of these phases. The formation of defects, instead, enables fast Na-ion conduction in this class of materials.},

  doi          = {10.1039/c6ta03027k},

  journal      = {Journal of Materials Chemistry. A},

  number       = 23,

  volume       = 4,

  place        = {United States},

  year         = {2016},

  month        = {5}

}

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DOI: 10.1039/c6ta03027k

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Title: Structural and Na-ion conduction characteristics of Na3PSxSe4–x

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Room-Temperature All-solid-state Rechargeable Sodium-ion Batteries with a Cl-doped Na3PS4 Superionic Conductor
journal, September 2016

Room-Temperature All-solid-state Rechargeable Sodium-ion Batteries with a Cl-doped Na3PS4 Superionic Conductor
journal, September 2016

Studies of Functional Defects for Fast Na-Ion Conduction in Na ₃₋ _y PS ₄₋ _x Cl _x with a Combined Experimental and Computational Approach
journal, January 2019

High‐Performance Li–SeS _x All‐Solid‐State Lithium Batteries
journal, March 2019

Computational Studies of Electrode Materials in Sodium-Ion Batteries
journal, March 2018

Solid-State Sodium Batteries
journal, February 2018

Sodium-Ion Battery Electrolytes: Modeling and Simulations
journal, February 2018

Recent Research on Strategies to Improve Ion Conduction in Alkali Metal‐Ion Batteries
journal, April 2019

Ionic Conductivity of the NASICON‐Related Thiophosphate Na _{1+ x} Ti _{2− x} Ga _x (PS ₄ ) ₃
journal, February 2019

Fundamentals of inorganic solid-state electrolytes for batteries
journal, August 2019

Structural origin of the superionic Na conduction in Na ₂ B ₁₀ H ₁₀ closo-borates and enhanced conductivity by Na deficiency for high performance solid electrolytes
journal, January 2016

Enhancing sodium ionic conductivity in tetragonal-Na ₃ PS ₄ by halogen doping: a first principles investigation
journal, January 2018

New horizons for inorganic solid state ion conductors
journal, January 2018

Mechanochemical synthesis of fast sodium ion conductor Na ₁₁ Sn ₂ PSe ₁₂ enables first sodium–selenium all-solid-state battery
journal, January 2019