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

Abstract

Abstract not provided.

Authors:
 [1]; ORCiD logo [1];  [1];  [2]; ORCiD logo [3];  [1];  [4];  [5]; ORCiD logo [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Materials Science Division
  2. San Francisco State Univ., CA (United States). Dept of Chemistry and Biochemistry
  3. Univ. of Notre Dame, IN (United States). Dept. of Chemical and Biomolecular Engineering
  4. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). Center for Neutron Research
  5. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1418905
Alternate Identifier(s):
OSTI ID: 1485456
Report Number(s):
LLNL-JRNL-734199; SAND-2018-12077J
Journal ID: ISSN 0897-4756; TRN: US1801310
Grant/Contract Number:  
AC52-07NA27344; AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 29; Journal Issue: 21; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 25 ENERGY STORAGE

Citation Formats

Kweon, Kyoung E., Varley, Joel B., Shea, Patrick, Adelstein, Nicole, Mehta, Prateek, Heo, Tae Wook, Udovic, Terrence J., Stavila, Vitalie, and Wood, Brandon C. Structural, Chemical, and Dynamical Frustration: Origins of Superionic Conductivity in closo -Borate Solid Electrolytes. United States: N. p., 2017. Web. doi:10.1021/acs.chemmater.7b02902.
Kweon, Kyoung E., Varley, Joel B., Shea, Patrick, Adelstein, Nicole, Mehta, Prateek, Heo, Tae Wook, Udovic, Terrence J., Stavila, Vitalie, & Wood, Brandon C. Structural, Chemical, and Dynamical Frustration: Origins of Superionic Conductivity in closo -Borate Solid Electrolytes. United States. https://doi.org/10.1021/acs.chemmater.7b02902
Kweon, Kyoung E., Varley, Joel B., Shea, Patrick, Adelstein, Nicole, Mehta, Prateek, Heo, Tae Wook, Udovic, Terrence J., Stavila, Vitalie, and Wood, Brandon C. Wed . "Structural, Chemical, and Dynamical Frustration: Origins of Superionic Conductivity in closo -Borate Solid Electrolytes". United States. https://doi.org/10.1021/acs.chemmater.7b02902. https://www.osti.gov/servlets/purl/1418905.
@article{osti_1418905,
title = {Structural, Chemical, and Dynamical Frustration: Origins of Superionic Conductivity in closo -Borate Solid Electrolytes},
author = {Kweon, Kyoung E. and Varley, Joel B. and Shea, Patrick and Adelstein, Nicole and Mehta, Prateek and Heo, Tae Wook and Udovic, Terrence J. and Stavila, Vitalie and Wood, Brandon C.},
abstractNote = {Abstract not provided.},
doi = {10.1021/acs.chemmater.7b02902},
journal = {Chemistry of Materials},
number = 21,
volume = 29,
place = {United States},
year = {Wed Oct 11 00:00:00 EDT 2017},
month = {Wed Oct 11 00:00:00 EDT 2017}
}

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Cited by: 108 works
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Works referenced in this record:

Inorganic solid Li ion conductors: An overview
journal, June 2009


Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction
journal, December 2015


The renaissance of hydrides as energy materials
journal, December 2016


Sodium superionic conduction in Na 2 B 12 H 12
journal, January 2014

  • Udovic, Terrence J.; Matsuo, Motoaki; Unemoto, Atsushi
  • Chem. Commun., Vol. 50, Issue 28
  • DOI: 10.1039/C3CC49805K

Unparalleled lithium and sodium superionic conduction in solid electrolytes with large monovalent cage-like anions
journal, January 2015

  • Tang, Wan Si; Unemoto, Atsushi; Zhou, Wei
  • Energy & Environmental Science, Vol. 8, Issue 12
  • DOI: 10.1039/C5EE02941D

Stabilizing Superionic-Conducting Structures via Mixed-Anion Solid Solutions of Monocarba- closo -borate Salts
journal, September 2016


Liquid‐Like Ionic Conduction in Solid Lithium and Sodium Monocarba‐ closo ‐Decaborates Near or at Room Temperature
journal, February 2016

  • Tang, Wan Si; Matsuo, Motoaki; Wu, Hui
  • Advanced Energy Materials, Vol. 6, Issue 8
  • DOI: 10.1002/aenm.201502237

Anion Reorientations and Cation Diffusion in LiCB 11 H 12 and NaCB 11 H 12 : 1 H, 7 Li, and 23 Na NMR Studies
journal, November 2015

  • Skripov, Alexander V.; Skoryunov, Roman V.; Soloninin, Alexei V.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 48
  • DOI: 10.1021/acs.jpcc.5b10055

Exceptional Superionic Conductivity in Disordered Sodium Decahydro- closo -decaborate
journal, October 2014

  • Udovic, Terrence J.; Matsuo, Motoaki; Tang, Wan Si
  • Advanced Materials, Vol. 26, Issue 45
  • DOI: 10.1002/adma.201403157

Anion Reorientations in the Superionic Conducting Phase of Na 2 B 12 H 12
journal, July 2014

  • Verdal, Nina; Udovic, Terrence J.; Stavila, Vitalie
  • The Journal of Physical Chemistry C, Vol. 118, Issue 31
  • DOI: 10.1021/jp506252c

Carboranes and boranes; polyhedra and polyhedral fragments
journal, January 1971


Stabilizing lithium and sodium fast-ion conduction in solid polyhedral-borate salts at device-relevant temperatures
journal, July 2016


Modified Anion Packing of Na 2 B 12 H 12 in Close to Room Temperature Superionic Conductors
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
journal, March 2017

  • Yoshida, Koji; Sato, Toyoto; Unemoto, Atsushi
  • Applied Physics Letters, Vol. 110, Issue 10
  • DOI: 10.1063/1.4977885

A highly stable sodium solid-state electrolyte based on a dodeca/deca-borate equimolar mixture
journal, January 2017

  • Duchêne, L.; Kühnel, R. -S.; Rentsch, D.
  • Chemical Communications, Vol. 53, Issue 30
  • DOI: 10.1039/C7CC00794A

First-order phase transition in the Li2B12H12 system
journal, January 2013

  • Paskevicius, Mark; Pitt, Mark P.; Brown, David H.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 38
  • DOI: 10.1039/c3cp53090f

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
journal, August 2015

  • Sadikin, Yolanda; Brighi, Matteo; Schouwink, Pascal
  • Advanced Energy Materials, Vol. 5, Issue 21
  • DOI: 10.1002/aenm.201501016

Bi-functional Li 2 B 12 H 12 for energy storage and conversion applications: solid-state electrolyte and luminescent down-conversion dye
journal, January 2015

  • Teprovich, Joseph A.; Colón-Mercado, Héctor; Washington II, Aaron L.
  • Journal of Materials Chemistry A, Vol. 3, Issue 45
  • DOI: 10.1039/C5TA06549F

Bulk-Type All-Solid-State Lithium Batteries Using Complex Hydrides Containing Cluster-Anions
journal, January 2016


Understanding Ionic Conductivity Trends in Polyborane Solid Electrolytes from Ab Initio Molecular Dynamics
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
journal, November 2013

  • Skripov, Alexander V.; Babanova, Olga A.; Soloninin, Alexei V.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 49
  • DOI: 10.1021/jp4106585

Complex high-temperature phase transitions in Li2B12H12 and Na2B12H12
journal, April 2014


Superionicity as a local fluctuation of the chemical bond
journal, May 1994


Non-Arrhenius ionic conductivity in solid electrolytes: A theoretical model and its relation with the bonding nature
journal, November 2015


Coupled motions of ions and electrons in some superionic conductors: An ab initio molecular dynamics study
journal, October 2006


Dynamical Structure, Bonding, and Thermodynamics of the Superionic Sublattice in α AgI
journal, October 2006


Role of Dynamically Frustrated Bond Disorder in a Li + Superionic Solid Electrolyte
journal, October 2016


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Optimized pseudopotentials
journal, January 1990

  • Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios
  • Physical Review B, Vol. 41, Issue 2
  • DOI: 10.1103/PhysRevB.41.1227

Nosé–Hoover chains: The canonical ensemble via continuous dynamics
journal, August 1992

  • Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark
  • The Journal of Chemical Physics, Vol. 97, Issue 4
  • DOI: 10.1063/1.463940

Synthesis of a Bimetallic Dodecaborate LiNaB 12 H 12 with Outstanding Superionic Conductivity
journal, August 2015


Strukturelle Untersuchungen an Cs2[B12H12]
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])
journal, July 2003

  • Tiritiris, Ioannis; Schleid, Thomas
  • Zeitschrift für anorganische und allgemeine Chemie, Vol. 629, Issue 78
  • DOI: 10.1002/zaac.200300098

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018

The role of databases in support of computational chemistry calculations
journal, October 1996


Basis Set Exchange:  A Community Database for Computational Sciences
journal, March 2007

  • Schuchardt, Karen L.; Didier, Brett T.; Elsethagen, Todd
  • Journal of Chemical Information and Modeling, Vol. 47, Issue 3
  • DOI: 10.1021/ci600510j

Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials
journal, January 2011

  • Ong, Shyue Ping; Chevrier, Vincent L.; Hautier, Geoffroy
  • Energy & Environmental Science, Vol. 4, Issue 9
  • DOI: 10.1039/c1ee01782a

The Principles Determining the Structure of Complex Ionic Crystals
journal, April 1929

  • Pauling, Linus
  • Journal of the American Chemical Society, Vol. 51, Issue 4
  • DOI: 10.1021/ja01379a006

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976


Role of Cation Size on the Structural Behavior of the Alkali-Metal Dodecahydro- closo -Dodecaborates
journal, June 2009

  • Her, Jae-Hyuk; Zhou, Wei; Stavila, Vitalie
  • The Journal of Physical Chemistry C, Vol. 113, Issue 26
  • DOI: 10.1021/jp904980m

Design principles for solid-state lithium superionic conductors
journal, August 2015

  • Wang, Yan; Richards, William Davidson; Ong, Shyue Ping
  • Nature Materials, Vol. 14, Issue 10
  • DOI: 10.1038/nmat4369

Borane Derivatives: A New Class of Super- and Hyperhalogens
journal, July 2011

  • Pathak, Biswarup; Samanta , Devleena; Ahuja, Rajeev
  • ChemPhysChem, Vol. 12, Issue 13
  • DOI: 10.1002/cphc.201100320

Anionic Oligomerization of Li 2 [B 12 H 12 ] and Li[CB 11 H 12 ]: An Experimental and Computational Study
journal, January 2013

  • Dávalos, Juan Z.; González, Javier; Guerrero, Andrés
  • The Journal of Physical Chemistry C, Vol. 117, Issue 3
  • DOI: 10.1021/jp3102354

Lithium Adsorption on Graphite from Density Functional Theory Calculations
journal, July 2006

  • Valencia, Felipe; Romero, Aldo H.; Ancilotto, Francesco
  • The Journal of Physical Chemistry B, Vol. 110, Issue 30
  • DOI: 10.1021/jp062126+

Bonding in exohedral metal–fullerene cationic complexes
journal, January 2014

  • Robledo, Maitreyi; Aguirre, Néstor F.; Díaz-Tendero, Sergio
  • RSC Adv., Vol. 4, Issue 95
  • DOI: 10.1039/C4RA10776D

Proton dynamics in superprotonic Cs H S O 4
journal, October 2007


Relationships between Atomic Diffusion Mechanisms and Ensemble Transport Coefficients in Crystalline Polymorphs
journal, April 2014


Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric Li 7 La 3 Zr 2 O 12
journal, March 2016


Origin of fast ion diffusion in super-ionic conductors
journal, June 2017

  • He, Xingfeng; Zhu, Yizhou; Mo, Yifei
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms15893

Influence of Lattice Polarizability on the Ionic Conductivity in the Lithium Superionic Argyrodites Li 6 PS 5 X (X = Cl, Br, I)
journal, July 2017

  • Kraft, Marvin A.; Culver, Sean P.; Calderon, Mario
  • Journal of the American Chemical Society, Vol. 139, Issue 31
  • DOI: 10.1021/jacs.7b06327

Influence of Rotational Distortions on Li + - and Na + -Intercalation in Anti-NASICON Fe 2 (MoO 4 ) 3
journal, June 2016


Volume Effect or Paddle-Wheel Mechanism—Fast Alkali-Metal Ionic Conduction in Solids with Rotationally Disordered Complex Anions
journal, December 1991

  • Jansen, Martin
  • Angewandte Chemie International Edition in English, Vol. 30, Issue 12
  • DOI: 10.1002/anie.199115471

Enhancement of Ionic Transport in Complex Oxides through Soft Lattice Modes and Epitaxial Strain
journal, March 2015


Anion Rotation and Cation Diffusion in Low-Temperature Sodium Orthophosphate:  Results from Solid-State NMR
journal, June 2001

  • Witschas, Michael; Eckert, Hellmut; Freiheit, Hans
  • The Journal of Physical Chemistry A, Vol. 105, Issue 28
  • DOI: 10.1021/jp003635t

Effects of Sublattice Symmetry and Frustration on Ionic Transport in Garnet Solid Electrolytes
journal, February 2016


Is Geometric Frustration-Induced Disorder a Recipe for High Ionic Conductivity?
journal, April 2017

  • Düvel, Andre; Heitjans, Paul; Fedorov, Pavel
  • Journal of the American Chemical Society, Vol. 139, Issue 16
  • DOI: 10.1021/jacs.7b00502

Holistic computational structure screening of more than 12 000 candidates for solid lithium-ion conductor materials
journal, January 2017

  • Sendek, Austin D.; Yang, Qian; Cubuk, Ekin D.
  • Energy & Environmental Science, Vol. 10, Issue 1
  • DOI: 10.1039/C6EE02697D

Multifunctionality of silver closo-boranes
journal, April 2017

  • Paskevicius, Mark; Hansen, Bjarne R. S.; Jørgensen, Mathias
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms15136

Phase Transition and Soft Mode Behaviour in Superionic Copper Halides
journal, June 1984


Ion transport in sulfates: Percolation mechanism versus paddle-wheel mechanism
journal, June 1988


Paddle-wheel versus percolation model
journal, April 1993


Evidence for and against the paddle-wheel mechanism of ion transport in superionic sulphate phases
journal, March 1988


Mechanisms of ionic conduction in Li2SO4 and LiNaSO4: Paddle wheel or percolation?
journal, March 1995


Works referencing / citing this record:

Carbon Incorporation and Anion Dynamics as Synergistic Drivers for Ultrafast Diffusion in Superionic LiCB 11 H 12 and NaCB 11 H 12
journal, February 2018

  • Dimitrievska, Mirjana; Shea, Patrick; Kweon, Kyoung E.
  • Advanced Energy Materials, Vol. 8, Issue 15
  • DOI: 10.1002/aenm.201703422

Crystal Structural Framework of Lithium Super‐Ionic Conductors
journal, October 2019

  • He, Xingfeng; Bai, Qiang; Liu, Yunsheng
  • Advanced Energy Materials, Vol. 9, Issue 43
  • DOI: 10.1002/aenm.201902078

Direct Solution‐Based Synthesis of Na 4 (B 12 H 12 )(B 10 H 10 ) Solid Electrolyte
journal, October 2019


Ab initio simulations of liquid electrolytes for energy conversion and storage
journal, October 2018

  • Pham, Tuan Anh
  • International Journal of Quantum Chemistry, Vol. 119, Issue 1
  • DOI: 10.1002/qua.25795

Estimation of Thermodynamic Properties of Metal Hydroborates
journal, August 2019


A complex hydride lithium superionic conductor for high-energy-density all-solid-state lithium metal batteries
journal, March 2019


Unsupervised discovery of solid-state lithium ion conductors
journal, November 2019


Dynamics of porous and amorphous magnesium borohydride to understand solid state Mg-ion-conductors
journal, June 2020


Electronic shell structures, self-trapped excitons, and defect-bound excitons in Li 2 B 12 H 12
journal, January 2019

  • Du, Mao-Hua; Shi, Hongliang; Zhang, S. B.
  • Journal of Materials Chemistry C, Vol. 7, Issue 45
  • DOI: 10.1039/c9tc04150h

Alloying effects on superionic conductivity in lithium indium halides for all-solid-state batteries
journal, April 2018

  • Zevgolis, Alysia; Wood, Brandon C.; Mehmedović, Zerina
  • APL Materials, Vol. 6, Issue 4
  • DOI: 10.1063/1.5011378

Plastic-crystalline solid-state electrolytes: Ionic conductivity and orientational dynamics in nitrile mixtures
journal, June 2019

  • Reuter, D.; Lunkenheimer, P.; Loidl, A.
  • The Journal of Chemical Physics, Vol. 150, Issue 24
  • DOI: 10.1063/1.5110404

Lithium diffusion in L i 2 X ( X = O , S, and Se): Ab initio simulations and inelastic neutron scattering measurements
journal, June 2019


Reorientational motion and Li + -ion transport in Li 2 B 12 H 12 system: Molecular dynamics study
journal, July 2019


Chemistry of 11-Vertex Polyhedral Boron Hydrides (Review)
journal, August 2019


Lightweight complex metal hydrides for Li-, Na-, and Mg-based batteries
journal, March 2019

  • Guzik, Matylda N.; Mohtadi, Rana; Sartori, Sabrina
  • Journal of Materials Research, Vol. 34, Issue 6
  • DOI: 10.1557/jmr.2019.82

Dynamics of porous and amorphous magnesium borohydride to understand solid state Mg-ion-conductors
text, January 2020


High-throughput computational screening for solid-state Li-ion conductors
text, January 2019


A complex hydride lithium superionic conductor for high-energy-density all-solid-state lithium metal batteries
journal, March 2019