Structural, Chemical, and Dynamical Frustration: Origins of Superionic Conductivity in closo -Borate Solid Electrolytes

Kweon, Kyoung E.; Varley, Joel B.; Shea, Patrick; Adelstein, Nicole; Mehta, Prateek; Heo, Tae Wook; Udovic, Terrence J.; Stavila, Vitalie; Wood, Brandon C.

doi:10.1021/acs.chemmater.7b02902

Title: Structural, Chemical, and Dynamical Frustration: Origins of Superionic Conductivity in closo -Borate Solid Electrolytes

Journal Article · Wed Oct 11 00:00:00 EDT 2017 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.7b02902· OSTI ID:1418905

Kweon, Kyoung E. ^[1];

^[1]; Shea, Patrick ^[1]; Adelstein, Nicole ^[2];

^[3]; Heo, Tae Wook ^[1]; Udovic, Terrence J. ^[4]; Stavila, Vitalie ^[5];

^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Materials Science Division
San Francisco State Univ., CA (United States). Dept of Chemistry and Biochemistry
Univ. of Notre Dame, IN (United States). Dept. of Chemical and Biomolecular Engineering
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). Center for Neutron Research
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344; AC04-94AL85000

OSTI ID:: 1418905

Alternate ID(s):: OSTI ID: 1485456

Report Number(s):: LLNL-JRNL-734199; SAND-2018-12077J; TRN: US1801310

Journal Information:: Chemistry of Materials, Vol. 29, Issue 21; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 108 works

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References (68)

Inorganic solid Li ion conductors: An overview Knauth, Philippe Solid State Ionics, Vol. 180, Issue 14-16, p. 911-916 https://doi.org/10.1016/j.ssi.2009.03.022	journal	June 2009
Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction Bachman, John Christopher; Muy, Sokseiha; Grimaud, Alexis Chemical Reviews, Vol. 116, Issue 1 https://doi.org/10.1021/acs.chemrev.5b00563	journal	December 2015
The renaissance of hydrides as energy materials Mohtadi, Rana; Orimo, Shin-ichi Nature Reviews Materials, Vol. 2, Issue 3 https://doi.org/10.1038/natrevmats.2016.91	journal	December 2016
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
Unparalleled lithium and sodium superionic conduction in solid electrolytes with large monovalent cage-like anions Tang, Wan Si; Unemoto, Atsushi; Zhou, Wei Energy & Environmental Science, Vol. 8, Issue 12 https://doi.org/10.1039/C5EE02941D	journal	January 2015
Stabilizing Superionic-Conducting Structures via Mixed-Anion Solid Solutions of Monocarba- closo -borate Salts Tang, Wan Si; Yoshida, Koji; Soloninin, Alexei V. ACS Energy Letters, Vol. 1, Issue 4 https://doi.org/10.1021/acsenergylett.6b00310	journal	September 2016
Liquid‐Like Ionic Conduction in Solid Lithium and Sodium Monocarba‐ closo ‐Decaborates Near or at Room Temperature Tang, Wan Si; Matsuo, Motoaki; Wu, Hui Advanced Energy Materials, Vol. 6, Issue 8 https://doi.org/10.1002/aenm.201502237	journal	February 2016
Anion Reorientations and Cation Diffusion in LiCB ₁₁ H ₁₂ and NaCB ₁₁ H ₁₂ : ¹ H, ⁷ Li, and ²³ Na NMR Studies Skripov, Alexander V.; Skoryunov, Roman V.; Soloninin, Alexei V. The Journal of Physical Chemistry C, Vol. 119, Issue 48 https://doi.org/10.1021/acs.jpcc.5b10055	journal	November 2015
Exceptional Superionic Conductivity in Disordered Sodium Decahydro- closo -decaborate Udovic, Terrence J.; Matsuo, Motoaki; Tang, Wan Si Advanced Materials, Vol. 26, Issue 45 https://doi.org/10.1002/adma.201403157	journal	October 2014
Anion Reorientations in the Superionic Conducting Phase of Na ₂ B ₁₂ H ₁₂ Verdal, Nina; Udovic, Terrence J.; Stavila, Vitalie The Journal of Physical Chemistry C, Vol. 118, Issue 31 https://doi.org/10.1021/jp506252c	journal	July 2014
The structural significance of the number of skeletal bonding electron-pairs in carboranes, the higher boranes and borane anions, and various transition-metal carbonyl cluster compounds Wade, K. Journal of the Chemical Society D: Chemical Communications, Issue 15 https://doi.org/10.1039/c29710000792	journal	January 1971
Carboranes and boranes; polyhedra and polyhedral fragments Williams, Robert Edward Inorganic Chemistry, Vol. 10, Issue 1 https://doi.org/10.1021/ic50095a046	journal	January 1971
Stabilizing lithium and sodium fast-ion conduction in solid polyhedral-borate salts at device-relevant temperatures Tang, Wan Si; Matsuo, Motoaki; Wu, Hui Energy Storage Materials, Vol. 4 https://doi.org/10.1016/j.ensm.2016.03.004	journal	July 2016
Modified Anion Packing of Na ₂ B ₁₂ H ₁₂ in Close to Room Temperature Superionic Conductors Sadikin, Yolanda; Schouwink, Pascal; Brighi, Matteo Inorganic Chemistry, Vol. 56, Issue 9 https://doi.org/10.1021/acs.inorgchem.7b00013	journal	April 2017
Fast sodium ionic conduction in Na ₂ B ₁₀ H ₁₀ -Na ₂ B ₁₂ H ₁₂ pseudo-binary complex hydride and application to a bulk-type all-solid-state battery Yoshida, Koji; Sato, Toyoto; Unemoto, Atsushi Applied Physics Letters, Vol. 110, Issue 10 https://doi.org/10.1063/1.4977885	journal	March 2017
A highly stable sodium solid-state electrolyte based on a dodeca/deca-borate equimolar mixture Duchêne, L.; Kühnel, R. -S.; Rentsch, D. Chemical Communications, Vol. 53, Issue 30 https://doi.org/10.1039/C7CC00794A	journal	January 2017
First-order phase transition in the Li2B12H12 system Paskevicius, Mark; Pitt, Mark P.; Brown, David H. Physical Chemistry Chemical Physics, Vol. 15, Issue 38 https://doi.org/10.1039/c3cp53090f	journal	January 2013
Superionic Conduction of Sodium and Lithium in Anion-Mixed Hydroborates Na ₃ BH ₄ B ₁₂ H ₁₂ and (Li _0.7 Na _0.3 ) ₃ BH ₄ B ₁₂ H ₁₂ Sadikin, Yolanda; Brighi, Matteo; Schouwink, Pascal Advanced Energy Materials, Vol. 5, Issue 21 https://doi.org/10.1002/aenm.201501016	journal	August 2015
Bi-functional Li ₂ B ₁₂ H ₁₂ for energy storage and conversion applications: solid-state electrolyte and luminescent down-conversion dye Teprovich, Joseph A.; Colón-Mercado, Héctor; Washington II, Aaron L. Journal of Materials Chemistry A, Vol. 3, Issue 45 https://doi.org/10.1039/C5TA06549F	journal	January 2015
Bulk-Type All-Solid-State Lithium Batteries Using Complex Hydrides Containing Cluster-Anions Unemoto, Atsushi; Yoshida, Koji; Ikeshoji, Tamio MATERIALS TRANSACTIONS, Vol. 57, Issue 9 https://doi.org/10.2320/matertrans.MAW201601	journal	January 2016
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
Understanding Ionic Conductivity Trends in Polyborane Solid Electrolytes from Ab Initio Molecular Dynamics Varley, Joel B.; Kweon, Kyoung; Mehta, Prateek ACS Energy Letters, Vol. 2, Issue 1 https://doi.org/10.1021/acsenergylett.6b00620	journal	December 2016
Nuclear Magnetic Resonance Study of Atomic Motion in A ₂ B ₁₂ H ₁₂ (A = Na, K, Rb, Cs): Anion Reorientations and Na ⁺ Mobility Skripov, Alexander V.; Babanova, Olga A.; Soloninin, Alexei V. The Journal of Physical Chemistry C, Vol. 117, Issue 49 https://doi.org/10.1021/jp4106585	journal	November 2013
Complex high-temperature phase transitions in Li2B12H12 and Na2B12H12 Verdal, Nina; Her, Jae-Hyuk; Stavila, Vitalie Journal of Solid State Chemistry, Vol. 212 https://doi.org/10.1016/j.jssc.2014.01.006	journal	April 2014
Superionicity as a local fluctuation of the chemical bond Aniya, M. Solid State Ionics, Vol. 70-71 https://doi.org/10.1016/0167-2738(94)90392-1	journal	May 1994
Non-Arrhenius ionic conductivity in solid electrolytes: A theoretical model and its relation with the bonding nature Okada, Yohei; Ikeda, Masahiro; Aniya, Masaru Solid State Ionics, Vol. 281 https://doi.org/10.1016/j.ssi.2015.08.020	journal	November 2015
Coupled motions of ions and electrons in some superionic conductors: An ab initio molecular dynamics study Aniya, M.; Shimojo, F. Solid State Ionics, Vol. 177, Issue 19-25 https://doi.org/10.1016/j.ssi.2005.12.022	journal	October 2006
Dynamical Structure, Bonding, and Thermodynamics of the Superionic Sublattice in $α − AgI$ Wood, Brandon C.; Marzari, Nicola Physical Review Letters, Vol. 97, Issue 16 https://doi.org/10.1103/PhysRevLett.97.166401	journal	October 2006
Role of Dynamically Frustrated Bond Disorder in a Li ⁺ Superionic Solid Electrolyte Adelstein, Nicole; Wood, Brandon C. Chemistry of Materials, Vol. 28, Issue 20 https://doi.org/10.1021/acs.chemmater.6b00790	journal	October 2016
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
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
Optimized pseudopotentials Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios Physical Review B, Vol. 41, Issue 2 https://doi.org/10.1103/PhysRevB.41.1227	journal	January 1990
Nosé–Hoover chains: The canonical ensemble via continuous dynamics Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark The Journal of Chemical Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.463940	journal	August 1992
Synthesis of a Bimetallic Dodecaborate LiNaB ₁₂ H ₁₂ with Outstanding Superionic Conductivity He, Liqing; Li, Hai-Wen; Nakajima, Hironori Chemistry of Materials, Vol. 27, Issue 16 https://doi.org/10.1021/acs.chemmater.5b01568	journal	August 2015
Strukturelle Untersuchungen an Cs2[B12H12] Tiritiris, Ioannis; Schleid, Thomas; Müller, Klaus Zeitschrift für anorganische und allgemeine Chemie, Vol. 626, Issue 2 https://doi.org/10.1002/(SICI)1521-3749(200002)626:2<323::AID-ZAAC323>3.0.CO;2-Q	journal	February 2000
Die Dodekahydro-closo-Dodekaborate M2[B12H12] der schweren Alkalimetalle (M+ = K+, Rb+, NH4+, Cs+) und ihre formalen Iodid-Addukte M3I[B12H12] (≡ MI · M2[B12H12]) Tiritiris, Ioannis; Schleid, Thomas Zeitschrift für anorganische und allgemeine Chemie, Vol. 629, Issue 78 https://doi.org/10.1002/zaac.200300098	journal	July 2003
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
The role of databases in support of computational chemistry calculations Feller, David Journal of Computational Chemistry, Vol. 17, Issue 13 https://doi.org/10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P	journal	October 1996
Basis Set Exchange: A Community Database for Computational Sciences Schuchardt, Karen L.; Didier, Brett T.; Elsethagen, Todd Journal of Chemical Information and Modeling, Vol. 47, Issue 3 https://doi.org/10.1021/ci600510j	journal	March 2007
Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials Ong, Shyue Ping; Chevrier, Vincent L.; Hautier, Geoffroy Energy & Environmental Science, Vol. 4, Issue 9 https://doi.org/10.1039/c1ee01782a	journal	January 2011
The Principles Determining the Structure of Complex Ionic Crystals Pauling, Linus Journal of the American Chemical Society, Vol. 51, Issue 4 https://doi.org/10.1021/ja01379a006	journal	April 1929
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/S0567739476001551	journal	September 1976
Role of Cation Size on the Structural Behavior of the Alkali-Metal Dodecahydro- closo -Dodecaborates Her, Jae-Hyuk; Zhou, Wei; Stavila, Vitalie The Journal of Physical Chemistry C, Vol. 113, Issue 26 https://doi.org/10.1021/jp904980m	journal	June 2009
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
Borane Derivatives: A New Class of Super- and Hyperhalogens Pathak, Biswarup; Samanta , Devleena; Ahuja, Rajeev ChemPhysChem, Vol. 12, Issue 13 https://doi.org/10.1002/cphc.201100320	journal	July 2011
Anionic Oligomerization of Li ₂ [B ₁₂ H ₁₂ ] and Li[CB ₁₁ H ₁₂ ]: An Experimental and Computational Study Dávalos, Juan Z.; González, Javier; Guerrero, Andrés The Journal of Physical Chemistry C, Vol. 117, Issue 3 https://doi.org/10.1021/jp3102354	journal	January 2013
Lithium Adsorption on Graphite from Density Functional Theory Calculations Valencia, Felipe; Romero, Aldo H.; Ancilotto, Francesco The Journal of Physical Chemistry B, Vol. 110, Issue 30 https://doi.org/10.1021/jp062126+	journal	July 2006
Bonding in exohedral metal–fullerene cationic complexes Robledo, Maitreyi; Aguirre, Néstor F.; Díaz-Tendero, Sergio RSC Adv., Vol. 4, Issue 95 https://doi.org/10.1039/C4RA10776D	journal	January 2014
Proton dynamics in superprotonic $Cs H S O_{4}$ Wood, Brandon C.; Marzari, Nicola Physical Review B, Vol. 76, Issue 13 https://doi.org/10.1103/PhysRevB.76.134301	journal	October 2007
Relationships between Atomic Diffusion Mechanisms and Ensemble Transport Coefficients in Crystalline Polymorphs Morgan, Benjamin J.; Madden, Paul A. Physical Review Letters, Vol. 112, Issue 14 https://doi.org/10.1103/PhysRevLett.112.145901	journal	April 2014
Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric ${Li}_{7} {La}_{3} {Zr}_{2} O_{12}$ Burbano, Mario; Carlier, Dany; Boucher, Florent Physical Review Letters, Vol. 116, Issue 13 https://doi.org/10.1103/PhysRevLett.116.135901	journal	March 2016
Origin of fast ion diffusion in super-ionic conductors He, Xingfeng; Zhu, Yizhou; Mo, Yifei Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15893	journal	June 2017
Influence of Lattice Polarizability on the Ionic Conductivity in the Lithium Superionic Argyrodites Li ₆ PS ₅ X (X = Cl, Br, I) Kraft, Marvin A.; Culver, Sean P.; Calderon, Mario Journal of the American Chemical Society, Vol. 139, Issue 31 https://doi.org/10.1021/jacs.7b06327	journal	July 2017
MeyerâNeldel rule and anti MeyerâNeldel rule of ionic conductivity Conclusions from the coupling model Ngai, K. Solid State Ionics, Vol. 105, Issue 1-4 https://doi.org/10.1016/S0167-2738(97)00469-4	journal	January 1998
Influence of Rotational Distortions on Li ⁺ - and Na ⁺ -Intercalation in Anti-NASICON Fe ₂ (MoO ₄ ) ₃ Zhou, Shiliang; Barim, Gözde; Morgan, Benjamin J. Chemistry of Materials, Vol. 28, Issue 12 https://doi.org/10.1021/acs.chemmater.6b01806	journal	June 2016
Volume Effect or Paddle-Wheel Mechanism—Fast Alkali-Metal Ionic Conduction in Solids with Rotationally Disordered Complex Anions Jansen, Martin Angewandte Chemie International Edition in English, Vol. 30, Issue 12 https://doi.org/10.1002/anie.199115471	journal	December 1991
Enhancement of Ionic Transport in Complex Oxides through Soft Lattice Modes and Epitaxial Strain Li, Xinyu; Benedek, Nicole A. Chemistry of Materials, Vol. 27, Issue 7 https://doi.org/10.1021/acs.chemmater.5b00445	journal	March 2015
Anion Rotation and Cation Diffusion in Low-Temperature Sodium Orthophosphate: Results from Solid-State NMR Witschas, Michael; Eckert, Hellmut; Freiheit, Hans The Journal of Physical Chemistry A, Vol. 105, Issue 28 https://doi.org/10.1021/jp003635t	journal	June 2001
Effects of Sublattice Symmetry and Frustration on Ionic Transport in Garnet Solid Electrolytes Kozinsky, Boris; Akhade, Sneha A.; Hirel, Pierre Physical Review Letters, Vol. 116, Issue 5 https://doi.org/10.1103/PhysRevLett.116.055901	journal	February 2016
Is Geometric Frustration-Induced Disorder a Recipe for High Ionic Conductivity? Düvel, Andre; Heitjans, Paul; Fedorov, Pavel Journal of the American Chemical Society, Vol. 139, Issue 16 https://doi.org/10.1021/jacs.7b00502	journal	April 2017
Holistic computational structure screening of more than 12 000 candidates for solid lithium-ion conductor materials Sendek, Austin D.; Yang, Qian; Cubuk, Ekin D. Energy & Environmental Science, Vol. 10, Issue 1 https://doi.org/10.1039/C6EE02697D	journal	January 2017
Multifunctionality of silver closo-boranes Paskevicius, Mark; Hansen, Bjarne R. S.; Jørgensen, Mathias Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15136	journal	April 2017
Phase Transition and Soft Mode Behaviour in Superionic Copper Halides Ghosh, S.; Chatterjee, S.; Basu, A. N. physica status solidi (b), Vol. 123, Issue 2 https://doi.org/10.1002/pssb.2221230206	journal	June 1984
Ion transport in sulfates: Percolation mechanism versus paddle-wheel mechanism Secco, E. A. Solid State Communications, Vol. 66, Issue 9 https://doi.org/10.1016/0038-1098(88)90540-6	journal	June 1988
Paddle-wheel versus percolation model Secco, E. Solid State Ionics, Vol. 60, Issue 4 https://doi.org/10.1016/0167-2738(93)90003-L	journal	April 1993
Evidence for and against the paddle-wheel mechanism of ion transport in superionic sulphate phases Lundén, A. Solid State Communications, Vol. 65, Issue 10 https://doi.org/10.1016/0038-1098(88)90930-1	journal	March 1988
Mechanisms of ionic conduction in Li2SO4 and LiNaSO4: Paddle wheel or percolation? Karlsson, L. Solid State Ionics, Vol. 76, Issue 3-4 https://doi.org/10.1016/0167-2738(94)00278-Z	journal	March 1995
Molecular dynamics trajectories for ionic conductors in: Paradigms of frustration in superionic solid electrolytes Wood, Brandon; Varley, Joel; Kweon, Kyoung Dryad https://doi.org/10.5061/dryad.j3tx95xc3	dataset	January 2020

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