Structural and Na-ion conduction characteristics of Na3PSxSe4–x

Bo, Shou -Hang; Wang, Yan; Ceder, Gerbrand

doi:10.1039/c6ta03027k

Structural and Na-ion conduction characteristics of Na₃PS_xSe_4–x

Journal Article · Thu May 19 00:00:00 EDT 2016 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/c6ta03027k· OSTI ID:1393007

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)

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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1393007

Alternate ID(s):: OSTI ID: 1324782

Journal Information:: Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Journal Issue: 23 Vol. 4; ISSN JMCAET; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (29)

Natriummonothiophosphat(V): Kristallstruktur und Natriumionenleitfähigkeit Pompetzki, M.; Jansen, M. Zeitschrift für anorganische und allgemeine Chemie, Vol. 628, Issue 3 https://doi.org/10.1002/1521-3749(200203)628:3<641::AID-ZAAC641>3.0.CO;2-8	journal	March 2002
High-Performance P2-Type Na _2/3 (Mn _1/2 Fe _1/4 Co _1/4 )O ₂ Cathode Material with Superior Rate Capability for Na-Ion Batteries Liu, Lei; Li, Xin; Bo, Shou-Hang Advanced Energy Materials, Vol. 5, Issue 22 https://doi.org/10.1002/aenm.201500944	journal	September 2015
Na ₃ PSe ₄ : A Novel Chalcogenide Solid Electrolyte with High Ionic Conductivity Zhang, Long; Yang, Kun; Mi, Jianli Advanced Energy Materials, Vol. 5, Issue 24 https://doi.org/10.1002/aenm.201501294	journal	October 2015
X-ray Crystal Structure Analysis of Sodium-Ion Conductivity in 94 Na ₃ PS ₄ ⋅6 Na ₄ SiS ₄ Glass-Ceramic Electrolytes Tanibata, Naoto; Noi, Kousuke; Hayashi, Akitoshi ChemElectroChem, Vol. 1, Issue 7 https://doi.org/10.1002/celc.201402016	journal	June 2014
Sodium Dithiophosphate(V): Crystal Structure, Sodium Ionic Conductivity and Dismutation. Pompetzki, Markus; Dinnebier, Robert E.; Jansen, Martin ChemInform, Vol. 35, Issue 7 https://doi.org/10.1002/chin.200407005	journal	February 2004
Natriumtrithiophosphat(V): Kristallstruktur und Natriumionenleitfähigkeit Pompetzki, M.; Jansen, M. Zeitschrift für anorganische und allgemeine Chemie, Vol. 629, Issue 11 https://doi.org/10.1002/zaac.200300170	journal	October 2003
Synthesis, structure determination, and ionic conductivity of sodium tetrathiophosphate Jansen, M.; Henseler, U. Journal of Solid State Chemistry, Vol. 99, Issue 1 https://doi.org/10.1016/0022-4596(92)90295-7	journal	July 1992
β-Alumina electrolytes Kummer, J. T. Progress in Solid State Chemistry, Vol. 7 https://doi.org/10.1016/0079-6786(72)90007-6	journal	January 1972
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013
O3-type Na(Mn0.25Fe0.25Co0.25Ni0.25)O2: A quaternary layered cathode compound for rechargeable Na ion batteries Li, Xin; Wu, Di; Zhou, Yong-Ning Electrochemistry Communications, Vol. 49 https://doi.org/10.1016/j.elecom.2014.10.003	journal	December 2014
Sodium dithiophosphate(V): Crystal structure, sodium ionic conductivity and dismutation Pompetzki, Markus; Dinnebier, Robert E.; Jansen, Martin Solid State Sciences, Vol. 5, Issue 11-12 https://doi.org/10.1016/j.solidstatesciences.2003.07.002	journal	November 2003
First-Principles Studies on Cation Dopants and Electrolyte\|Cathode Interphases for Lithium Garnets Miara, Lincoln J.; Richards, William Davidson; Wang, Yan E. Chemistry of Materials, Vol. 27, Issue 11 https://doi.org/10.1021/acs.chemmater.5b01023	journal	May 2015
Role of Na ⁺ Interstitials and Dopants in Enhancing the Na ⁺ Conductivity of the Cubic Na ₃ PS ₄ Superionic Conductor Zhu, Zhuoying; Chu, Iek-Heng; Deng, Zhi Chemistry of Materials, Vol. 27, Issue 24 https://doi.org/10.1021/acs.chemmater.5b03656	journal	December 2015
Computational and Experimental Investigations of Na-Ion Conduction in Cubic Na ₃ PSe ₄ Bo, Shou-Hang; Wang, Yan; Kim, Jae Chul Chemistry of Materials, Vol. 28, Issue 1 https://doi.org/10.1021/acs.chemmater.5b04013	journal	December 2015
Ionic Conduction in Cubic Na ₃ TiP ₃ O ₉ N, a Secondary Na-Ion Battery Cathode with Extremely Low Volume Change Liu, Jue; Chang, Donghee; Whitfield, Pamela Chemistry of Materials, Vol. 26, Issue 10 https://doi.org/10.1021/cm5011218	journal	May 2014
Fast Na-Ion Conduction in a Chalcogenide Glass–Ceramic in the Ternary System Na ₂ Se–Ga ₂ Se ₃ –GeSe ₂ Kim, Seong K.; Mao, Alvin; Sen, Sabyasachi Chemistry of Materials, Vol. 26, Issue 19 https://doi.org/10.1021/cm502542p	journal	September 2014
Ordered and Disordered Polymorphs of Na(Ni _2/3 Sb _1/3 )O ₂ : Honeycomb-Ordered Cathodes for Na-Ion Batteries Ma, Jeffrey; Bo, Shou-Hang; Wu, Lijun Chemistry of Materials, Vol. 27, Issue 7 https://doi.org/10.1021/cm504339y	journal	March 2015
Data Mined Ionic Substitutions for the Discovery of New Compounds Hautier, Geoffroy; Fischer, Chris; Ehrlacher, Virginie Inorganic Chemistry, Vol. 50, Issue 2 https://doi.org/10.1021/ic102031h	journal	January 2011
Design and synthesis of the superionic conductor Na10SnP2S12 Richards, William D.; Tsujimura, Tomoyuki; Miara, Lincoln J. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11009	journal	March 2016
Superionic glass-ceramic electrolytes for room-temperature rechargeable sodium batteries Hayashi, Akitoshi; Noi, Kousuke; Sakuda, Atsushi Nature Communications, Vol. 3, Issue 1 https://doi.org/10.1038/ncomms1843	journal	January 2012
A multifunctional 3.5 V iron-based phosphate cathode for rechargeable batteries Ellis, B. L.; Makahnouk, W. R. M.; Makimura, Y. Nature Materials, Vol. 6, Issue 10 https://doi.org/10.1038/nmat2007	journal	September 2007
P2-type Nax[Fe1/2Mn1/2]O2 made from earth-abundant elements for rechargeable Na batteries Yabuuchi, Naoaki; Kajiyama, Masataka; Iwatate, Junichi Nature Materials, Vol. 11, Issue 6 https://doi.org/10.1038/nmat3309	journal	April 2012
Design principles for solid-state lithium superionic conductors Wang, Yan; Richards, William Davidson; Ong, Shyue Ping Nature Materials, Vol. 14, Issue 10 https://doi.org/10.1038/nmat4369	journal	August 2015
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Sodium superionic conduction in Na ₂ B ₁₂ H ₁₂ Udovic, Terrence J.; Matsuo, Motoaki; Unemoto, Atsushi Chem. Commun., Vol. 50, Issue 28 https://doi.org/10.1039/C3CC49805K	journal	January 2014
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Synthesis, Sintering, and Microstructure of Nasicons Kuriakose, A. K.; Wheat, T. A.; Ahmad, A. Journal of the American Ceramic Society, Vol. 67, Issue 3 https://doi.org/10.1111/j.1151-2916.1984.tb19737.x	journal	March 1984

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Fundamentals of inorganic solid-state electrolytes for batteries Famprikis, Theodosios; Canepa, Pieremanuele; Dawson, James A. Nature Materials, Vol. 18, Issue 12 https://doi.org/10.1038/s41563-019-0431-3	journal	August 2019
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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 Lu, Ziheng; Ciucci, Francesco Journal of Materials Chemistry A, Vol. 4, Issue 45 https://doi.org/10.1039/c6ta07443j	journal	January 2016
Enhancing sodium ionic conductivity in tetragonal-Na ₃ PS ₄ by halogen doping: a first principles investigation Huang, He; Wu, Hong-Hui; Wang, Xinjiang Physical Chemistry Chemical Physics, Vol. 20, Issue 31 https://doi.org/10.1039/c8cp02383b	journal	January 2018
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Building Better Batteries in the Solid State: A Review Mauger, Alain; Julien, Christian M.; Paolella, Andrea Materials, Vol. 12, Issue 23, p. 3892 https://doi.org/10.3390/ma12233892	journal	November 2019

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