Metal?Metal Bonding as an Electrode Design Principle in the Low-Strain Cluster Compound LiScMo[subsc

Wyckoff, Kira E.; Kaufman, Jonas L.; Baek, Sun Woong; Dolle, Christian; Zak, Joshua J.; Bienz, Jadon; Kautzsch, Linus; Vincent, Rebecca C.; Zohar, Arava; See, Kimberly A.; Eggeler, Yolita M.; Pilon, Laurent; Van der Ven, Anton; Seshadri, Ram

doi:10.1021/jacs.1c12070

Title: Metal?Metal Bonding as an Electrode Design Principle in the Low-Strain Cluster Compound LiScMo[subsc

Journal Article · 01 March 2022 · J. Am. Chem. Soc.

DOI:https://doi.org/10.1021/jacs.1c12070· OSTI ID:1870902

Wyckoff, Kira E.; Kaufman, Jonas L.; Baek, Sun Woong; Dolle, Christian; Zak, Joshua J.; Bienz, Jadon; Kautzsch, Linus; Vincent, Rebecca C.; Zohar, Arava; See, Kimberly A.; Eggeler, Yolita M.; Pilon, Laurent; Van der Ven, Anton; Seshadri, Ram

Cite

Export

Save

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: DOE - Office Of Science; DOE - BASIC ENERGY SCIENCES; National Science Foundation (NSF)

OSTI ID:: 1870902

Journal Information:: J. Am. Chem. Soc., Vol. 144, Issue (13)

Country of Publication:: United States

Language:: ENGLISH

References (95)

Recent Achievements on Inorganic Electrode Materials for Lithium-Ion Batteries Croguennec, Laurence; Palacin, M. Rosa Journal of the American Chemical Society, Vol. 137, Issue 9 https://doi.org/10.1021/ja507828x	journal	February 2015
Multidimensional materials and device architectures for future hybrid energy storage Lukatskaya, Maria R.; Dunn, Bruce; Gogotsi, Yury Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms12647	journal	September 2016
Lithium batteries: Status, prospects and future Scrosati, Bruno; Garche, Jürgen Journal of Power Sources, Vol. 195, Issue 9 https://doi.org/10.1016/j.jpowsour.2009.11.048	journal	May 2010
Collapse of LiNi _{1– x – y} Co _x Mn _y O ₂ Lattice at Deep Charge Irrespective of Nickel Content in Lithium-Ion Batteries Li, Wangda; Asl, Hooman Yaghoobnejad; Xie, Qiang Journal of the American Chemical Society, Vol. 141, Issue 13 https://doi.org/10.1021/jacs.8b13798	journal	March 2019
General Method of Manipulating Formation, Composition, and Morphology of Solid-Electrolyte Interphases for Stable Li-Alloy Anodes Gao, Yue; Yi, Ran; Li, Yuguang C. Journal of the American Chemical Society, Vol. 139, Issue 48 https://doi.org/10.1021/jacs.7b07584	journal	November 2017
Battery Cycle Life Prediction with Coupled Chemical Degradation and Fatigue Mechanics Deshpande, Rutooj; Verbrugge, Mark; Cheng, Yang-Tse Journal of The Electrochemical Society, Vol. 159, Issue 10 https://doi.org/10.1149/2.049210jes	journal	January 2012
Ageing mechanisms in lithium-ion batteries Vetter, J.; Novák, P.; Wagner, M. R. Journal of Power Sources, Vol. 147, Issue 1-2 https://doi.org/10.1016/j.jpowsour.2005.01.006	journal	September 2005
Cracking causing cyclic instability of LiFePO4 cathode material Wang, Deyu; Wu, Xiaodong; Wang, Zhaoxiang Journal of Power Sources, Vol. 140, Issue 1 https://doi.org/10.1016/j.jpowsour.2004.06.059	journal	January 2005
Solid Electrolyte Interphase Formation on Lithium-Ion Electrodes: A [sup 7]Li Nuclear Magnetic Resonance Study Wang, Yifeng; Guo, Xiaodong; Greenbaum, Steve Electrochemical and Solid-State Letters, Vol. 4, Issue 6 https://doi.org/10.1149/1.1368716	journal	January 2001
New Insight into the Atomic-Scale Bulk and Surface Structure Evolution of Li ₄ Ti ₅ O ₁₂ Anode Lu, Xia; Gu, Lin; Hu, Yong-Sheng Journal of the American Chemical Society, Vol. 137, Issue 4 https://doi.org/10.1021/ja5115562	journal	January 2015
Electrochemical stiffness in lithium-ion batteries Tavassol, Hadi; Jones, Elizabeth M. C.; Sottos, Nancy R. Nature Materials, Vol. 15, Issue 11 https://doi.org/10.1038/nmat4708	journal	August 2016
Bulk fatigue induced by surface reconstruction in layered Ni-rich cathodes for Li-ion batteries Xu, Chao; Märker, Katharina; Lee, Juhan Nature Materials, Vol. 20, Issue 1 https://doi.org/10.1038/s41563-020-0767-8	journal	August 2020
Layered-rocksalt intergrown cathode for high-capacity zero-strain battery operation Li, Ning; Sun, Meiling; Kan, Wang Hay Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-22527-z	journal	April 2021
Toward an Ideal Polymer Binder Design for High-Capacity Battery Anodes Wu, Mingyan; Xiao, Xingcheng; Vukmirovic, Nenad Journal of the American Chemical Society, Vol. 135, Issue 32 https://doi.org/10.1021/ja4054465	journal	July 2013
Dihexyl-Substituted Poly(3,4-Propylenedioxythiophene) as a Dual Ionic and Electronic Conductive Cathode Binder for Lithium-Ion Batteries Das, Pratyusha; Zayat, Billal; Wei, Qiulong Chemistry of Materials, Vol. 32, Issue 21 https://doi.org/10.1021/acs.chemmater.0c02601	journal	October 2020
Formation of Fe ₂ O ₃ Microboxes with Hierarchical Shell Structures from Metal–Organic Frameworks and Their Lithium Storage Properties Zhang, Lei; Wu, Hao Bin; Madhavi, Srinivasan Journal of the American Chemical Society, Vol. 134, Issue 42 https://doi.org/10.1021/ja307475c	journal	October 2012
Suppression of Electrochemically Driven Phase Transitions in Nanostructured MoS ₂ Pseudocapacitors Probed Using Operando X-ray Diffraction Cook, John B.; Lin, Terri C.; Kim, Hyung-Seok ACS Nano https://doi.org/10.1021/acsnano.8b06381	journal	January 2019
Synthesis of LiFePO[sub 4] Nanoparticles in Polyol Medium and Their Electrochemical Properties Kim, Dong-Han; Kim, Jaekook Electrochemical and Solid-State Letters, Vol. 9, Issue 9 https://doi.org/10.1149/1.2218308	journal	January 2006
Unravelling the Impact of Reaction Paths on Mechanical Degradation of Intercalation Cathodes for Lithium-Ion Batteries Li, Juchuan; Zhang, Qinglin; Xiao, Xingcheng Journal of the American Chemical Society, Vol. 137, Issue 43 https://doi.org/10.1021/jacs.5b06178	journal	October 2015
Electrochemical and In Situ X‐Ray Diffraction Studies of Lithium Intercalation in Li_xCoO₂ Reimers, Jan N.; Dahn, J. R. Journal of The Electrochemical Society, Vol. 139, Issue 8, p. 2091-2097 https://doi.org/10.1149/1.2221184	journal	January 1992
Zero-Strain Intercalation Cathode for Rechargeable Li-Ion Cell Cho, Jaephil; Kim, Yong Jeong; Kim, Tae-Joon Angewandte Chemie, Vol. 113, Issue 18 https://doi.org/10.1002/1521-3757(20010917)113:18<3471::AID-ANGE3471>3.0.CO;2-Y	journal	September 2001
Synthesis and Characterization of LiAl[sub 1∕4]Ni[sub 3∕4]O[sub 2] (R3m) for Lithium-Ion (Shuttlecock) Batteries Ohzuku, Tsutomu Journal of The Electrochemical Society, Vol. 142, Issue 12 https://doi.org/10.1149/1.2048458	journal	January 1995
Fracture of electrodes in lithium-ion batteries caused by fast charging Zhao, Kejie; Pharr, Matt; Vlassak, Joost J. Journal of Applied Physics, Vol. 108, Issue 7 https://doi.org/10.1063/1.3492617	journal	October 2010
Developments in Nanostructured Cathode Materials for High-Performance Lithium-Ion Batteries Wang, Ying; Cao, Guozhong Advanced Materials, Vol. 20, Issue 12 https://doi.org/10.1002/adma.200702242	journal	June 2008
Nanostructured electrodes for high-power lithium ion batteries Mukherjee, Rahul; Krishnan, Rahul; Lu, Toh-Ming Nano Energy, Vol. 1, Issue 4 https://doi.org/10.1016/j.nanoen.2012.04.001	journal	July 2012
Hierarchically structured lithium titanate for ultrafast charging in long-life high capacity batteries Odziomek, Mateusz; Chaput, Frédéric; Rutkowska, Anna Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15636	journal	May 2017
Optimization of carbon coatings on LiFePO4 Doeff, Marca M.; Wilcox, James D.; Kostecki, Robert Journal of Power Sources, Vol. 163, Issue 1 https://doi.org/10.1016/j.jpowsour.2005.11.075	journal	December 2006
Phase equilibria in the system vanadium oxide-niobium oxide Waring, J. L.; Roth, R. S. Journal of Research of the National Bureau of Standards Section A: Physics and Chemistry, Vol. 69A, Issue 2 https://doi.org/10.6028/jres.069A.014	journal	March 1965
The crystal structure of PNbO ₂₅ (P ₂ O ₅ .9Nb ₂ O ₅ ) Roth, R. S.; Wadsley, A. D.; Andersson, S. Acta Crystallographica, Vol. 18, Issue 4 https://doi.org/10.1107/S0365110X65001500	journal	April 1965
Crystallographic Shear and Diffusion Paths in Certain Higher Oxides of Niobium, Tungsten, Molybdenum and Titanium Andersson, Sten; Wadsley, A. D. Nature, Vol. 211, Issue 5049 https://doi.org/10.1038/211581a0	journal	August 1966
Shear Pleasure: The Structure, Formation, and Thermodynamics of Crystallographic Shear Phases Voskanyan, Albert A.; Navrotsky, Alexandra Annual Review of Materials Research, Vol. 51, Issue 1 https://doi.org/10.1146/annurev-matsci-070720-013445	journal	July 2021
Lithium insertion, electrical conductivity, and chemical substitution in various crystallographic shear structures Cava, R.; Murphy, D.; Rietman, E. Solid State Ionics, Vol. 9-10 https://doi.org/10.1016/0167-2738(83)90267-9	journal	December 1983
New Anode Framework for Rechargeable Lithium Batteries Han, Jian-Tao; Huang, Yun-Hui; Goodenough, John B. Chemistry of Materials, Vol. 23, Issue 8, p. 2027-2029 https://doi.org/10.1021/cm200441h	journal	April 2011
A long-life lithium-ion battery with a highly porous TiNb ₂ O ₇ anode for large-scale electrical energy storage Guo, Bingkun; Yu, Xiqian; Sun, Xiao-Guang Energy Environ. Sci., Vol. 7, Issue 7 https://doi.org/10.1039/C4EE00508B	journal	January 2014
Ionic and Electronic Conduction in TiNb ₂ O ₇ Griffith, Kent J.; Seymour, Ieuan D.; Hope, Michael A. Journal of the American Chemical Society, Vol. 141, Issue 42 https://doi.org/10.1021/jacs.9b06669	journal	September 2019
Titanium Niobium Oxide: From Discovery to Application in Fast-Charging Lithium-Ion Batteries Griffith, Kent J.; Harada, Yasuhiro; Egusa, Shun Chemistry of Materials, Vol. 33, Issue 1 https://doi.org/10.1021/acs.chemmater.0c02955	journal	December 2020
Operando calorimetry informs the origin of rapid rate performance in microwave-prepared TiNb $_{2}$ O $_{7}$ electrodes Baek, Sun Woong; Wyckoff, Kira E.; Butts, Danielle M. Journal of Power Sources, Vol. 490 https://doi.org/10.1016/j.jpowsour.2021.229537	journal	April 2021
High-Rate Intercalation without Nanostructuring in Metastable Nb ₂ O ₅ Bronze Phases Griffith, Kent J.; Forse, Alexander C.; Griffin, John M. Journal of the American Chemical Society, Vol. 138, Issue 28 https://doi.org/10.1021/jacs.6b04345	journal	July 2016
Structural Stability from Crystallographic Shear in TiO ₂ –Nb ₂ O ₅ Phases: Cation Ordering and Lithiation Behavior of TiNb ₂₄ O ₆₂ Griffith, Kent J.; Senyshyn, Anatoliy; Grey, Clare P. Inorganic Chemistry, Vol. 56, Issue 7 https://doi.org/10.1021/acs.inorgchem.6b03154	journal	March 2017
Niobium tungsten oxides for high-rate lithium-ion energy storage Griffith, Kent J.; Wiaderek, Kamila M.; Cibin, Giannantonio Nature, Vol. 559, Issue 7715 https://doi.org/10.1038/s41586-018-0347-0	journal	July 2018
Superionic Lithium Intercalation through 2 × 2 nm ² Columns in the Crystallographic Shear Phase Nb ₁₈ W ₈ O ₆₉ Griffith, Kent J.; Grey, Clare P. Chemistry of Materials, Vol. 32, Issue 9 https://doi.org/10.1021/acs.chemmater.9b05403	journal	April 2020
Multielectron Redox and Insulator-to-Metal Transition upon Lithium Insertion in the Fast-Charging, Wadsley-Roth Phase PNb ₉ O ₂₅ Preefer, Molleigh B.; Saber, Muna; Wei, Qiulong Chemistry of Materials, Vol. 32, Issue 11 https://doi.org/10.1021/acs.chemmater.0c00560	journal	May 2020
High-Capacity Li ⁺ Storage through Multielectron Redox in the Fast-Charging Wadsley–Roth Phase (W _0.2 V _0.8 ) ₃ O ₇ Wyckoff, Kira E.; Robertson, Daniel D.; Preefer, Molleigh B. Chemistry of Materials, Vol. 32, Issue 21 https://doi.org/10.1021/acs.chemmater.0c03496	journal	October 2020
Energy storage mechanisms in vacancy-ordered Wadsley–Roth layered niobates McColl, Kit; Griffith, Kent J.; Dally, Rebecca L. Journal of Materials Chemistry A, Vol. 9, Issue 35 https://doi.org/10.1039/D1TA02992D	journal	January 2021
Insertion/extraction of lithium and sodium in transition metal oxides and chalcogenides Gopalakrishnan, J. Bulletin of Materials Science, Vol. 7, Issue 3-4 https://doi.org/10.1007/BF02747574	journal	October 1985
Cation Disorder and Lithium Insertion Mechanism of Wadsley–Roth Crystallographic Shear Phases from First Principles Koçer, Can P.; Griffith, Kent J.; Grey, Clare P. Journal of the American Chemical Society, Vol. 141, Issue 38 https://doi.org/10.1021/jacs.9b06316	journal	August 2019
Understanding the role of crystallographic shear on the electrochemical behavior of niobium oxyfluorides Bashian, Nicholas H.; Preefer, Molleigh B.; Milam-Guerrero, JoAnna Journal of Materials Chemistry A, Vol. 8, Issue 25 https://doi.org/10.1039/D0TA01406K	journal	January 2020
Sodium tetramolybdenum hexoxide (NaMo4O6). A metallic infinite-chain polymer derived by condensation of octahedral clusters Torardi, Charlie C.; McCarley, Robert E. Journal of the American Chemical Society, Vol. 101, Issue 14 https://doi.org/10.1021/ja00508a043	journal	July 1979
Some Ternary Oxides of Tetravalent Molybdenum ^1,2 McCarroll, William H.; Katz, Lewis; Ward, Roland Journal of the American Chemical Society, Vol. 79, Issue 20 https://doi.org/10.1021/ja01577a021	journal	October 1957
A Lithium-Scandium-Molybdenum (IV) Oxide Donohue, Paul C.; Katz, Lewis Nature, Vol. 201, Issue 4915 https://doi.org/10.1038/201180c0	journal	January 1964
Complex Metal Oxides of the Type AMMo ^IV ₃ O ₈ DeBenedittis, Josephine; Katz, Lewis Inorganic Chemistry, Vol. 4, Issue 12 https://doi.org/10.1021/ic50034a048	journal	December 1965
Structural relationships in ARMo3O8 metal atom cluster oxides McCarroll, W. H. Inorganic Chemistry, Vol. 16, Issue 12 https://doi.org/10.1021/ic50178a075	journal	December 1977
Synthesis of Mo-cluster compound, LiHoMo3O8 by carbothermal reduction and its reactivity towards Li Das, B.; Reddy, M. V.; Subba Rao, G. V. Journal of Solid State Electrochemistry, Vol. 12, Issue 7-8 https://doi.org/10.1007/s10008-007-0451-9	journal	November 2007
Carbothermal synthesis, spectral and magnetic characterization and Li-cyclability of the Mo-cluster compounds, LiYMo3O8 and Mn2Mo3O8 Das, B.; Reddy, M. V.; Krishnamoorthi, C. Electrochimica Acta, Vol. 54, Issue 12 https://doi.org/10.1016/j.electacta.2008.12.049	journal	April 2009
Sur de nouvelles phases sulfurées ternaires du molybdène Chevrel, Roger; Sergent, Marcel; Prigent, Jacques Journal of Solid State Chemistry, Vol. 3, Issue 4 https://doi.org/10.1016/0022-4596(71)90095-8	journal	November 1971
Prototype systems for rechargeable magnesium batteries Aurbach, D.; Lu, Z.; Schechter, A. Nature, Vol. 407, Issue 6805, p. 724-727 https://doi.org/10.1038/35037553	journal	October 2000
Electrochemical Performance of Chemically and Solid State-Derived Chevrel Phase Mo ₆ T ₈ (T = S, Se) Positive Electrodes for Sodium-Ion Batteries Saha, Partha; Jampani, Prashanth H.; Datta, Moni K. The Journal of Physical Chemistry C, Vol. 119, Issue 11 https://doi.org/10.1021/jp509057w	journal	March 2015
A comparison between intercalation of Li and Mg ions into the model Chevrel phase compound (MxMo6S8): Impedance spectroscopic studies Levi, M. D.; Aurbach, D. Journal of Power Sources, Vol. 146, Issue 1-2 https://doi.org/10.1016/j.jpowsour.2005.03.014	journal	August 2005
NaMoO ₂ : a Layered Oxide with Molybdenum Clusters Vitoux, Laura; Guignard, Marie; Penin, Nicolas Inorganic Chemistry, Vol. 59, Issue 6 https://doi.org/10.1021/acs.inorgchem.9b03688	journal	March 2020
Materials for Rechargeable Lithium-Ion Batteries Hayner, Cary M.; Zhao, Xin; Kung, Harold H. Annual Review of Chemical and Biomolecular Engineering, Vol. 3, Issue 1 https://doi.org/10.1146/annurev-chembioeng-062011-081024	journal	July 2012
Lithium / V 9Mo6 O 40 Cells Takeda, Y.; Kanno, R.; Tanaka, T. Journal of The Electrochemical Society, Vol. 134, Issue 3 https://doi.org/10.1149/1.2100522	journal	March 1987
Multiple Redox Modes in the Reversible Lithiation of High-Capacity, Peierls-Distorted Vanadium Sulfide Britto, Sylvia; Leskes, Michal; Hua, Xiao Journal of the American Chemical Society, Vol. 137, Issue 26 https://doi.org/10.1021/jacs.5b03395	journal	June 2015
Oxidation states and ionicity Walsh, Aron; Sokol, Alexey A.; Buckeridge, John Nature Materials, Vol. 17, Issue 11 https://doi.org/10.1038/s41563-018-0165-7	journal	October 2018
Multielectron, Cation and Anion Redox in Lithium-Rich Iron Sulfide Cathodes Hansen, Charles J.; Zak, Joshua J.; Martinolich, Andrew J. Journal of the American Chemical Society, Vol. 142, Issue 14 https://doi.org/10.1021/jacs.0c00909	journal	March 2020
Delocalized Metal–Oxygen π-Redox Is the Origin of Anomalous Nonhysteretic Capacity in Li-Ion and Na-Ion Cathode Materials Kitchaev, Daniil A.; Vinckeviciute, Julija; Van der Ven, Anton Journal of the American Chemical Society, Vol. 143, Issue 4 https://doi.org/10.1021/jacs.0c10704	journal	January 2021
Oxygen vacancies enhance pseudocapacitive charge storage properties of MoO3−x Kim, Hyung-Seok; Cook, John B.; Lin, Hao Nature Materials, Vol. 16, Issue 4 https://doi.org/10.1038/nmat4810	journal	December 2016
From bond valence maps to energy landscapes for mobile ions in ion-conducting solids Adams, S. Solid State Ionics, Vol. 177, Issue 19-25 https://doi.org/10.1016/j.ssi.2006.03.054	journal	October 2006
Synthesis, Structure, and Molecular Orbital Calculation of the Bicapped Triangular Molybdenum Cluster Complex [Mo3S5(PMe3)6] Tsuge, Kiyoshi; Imoto, Hideo; Saito, Taro Inorganic Chemistry, Vol. 34, Issue 13 https://doi.org/10.1021/ic00117a006	journal	June 1995
Understanding Li Diffusion in Li-Intercalation Compounds Van der Ven, Anton; Bhattacharya, Jishnu; Belak, Anna A. Accounts of Chemical Research, Vol. 46, Issue 5 https://doi.org/10.1021/ar200329r	journal	May 2012
Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides Hinuma, Yoyo; Hayashi, Hiroyuki; Kumagai, Yu Physical Review B, Vol. 96, Issue 9 https://doi.org/10.1103/PhysRevB.96.094102	journal	September 2017
Performance of various density-functional approximations for cohesive properties of 64 bulk solids Zhang, Guo-Xu; Reilly, Anthony M.; Tkatchenko, Alexandre New Journal of Physics, Vol. 20, Issue 6 https://doi.org/10.1088/1367-2630/aac7f0	journal	June 2018
Direct assignment of molecular vibrations via normal mode analysis of the neutron dynamic pair distribution function technique Fry-Petit, A. M.; Rebola, A. F.; Mourigal, M. The Journal of Chemical Physics, Vol. 143, Issue 12 https://doi.org/10.1063/1.4930607	journal	September 2015
Molybdenum Polysulfide Chalcogels as High-Capacity, Anion-Redox-Driven Electrode Materials for Li-Ion Batteries Doan-Nguyen, Vicky V. T.; Subrahmanyam, Kota S.; Butala, Megan M. Chemistry of Materials, Vol. 28, Issue 22 https://doi.org/10.1021/acs.chemmater.6b03656	journal	November 2016
Resonance Raman Spectra of [M ₆ X ₈ Y ₆ ] ² ^- Cluster Complexes (M = Mo, W; X, Y = Cl, Br, I) Schoonover, Jon R.; Zietlow, Thomas C.; Clark, David L. Inorganic Chemistry, Vol. 35, Issue 22 https://doi.org/10.1021/ic960184b	journal	January 1996
Spurious chemical diffusion coefficients of Li+ in electrode materials evaluated with GITT Deiss, E. Electrochimica Acta, Vol. 50, Issue 14 https://doi.org/10.1016/j.electacta.2004.11.042	journal	May 2005
Entropy measurements on Li _x TiS ₂ Dahn, J. R.; Haering, R. R. Canadian Journal of Physics, Vol. 61, Issue 7 https://doi.org/10.1139/p83-140	journal	July 1983
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Spin-liquid behavior in the spin-frustrated ${Mo}_{3}$ cluster magnet ${Li}_{2} {ScMo}_{3} O_{8}$ in contrast to magnetic ordering in isomorphic ${Li}_{2} {InMo}_{3} O_{8}$ Haraguchi, Yuya; Michioka, Chishiro; Imai, Masaki Physical Review B, Vol. 92, Issue 1 https://doi.org/10.1103/PhysRevB.92.014409	journal	July 2015
TOPAS and TOPAS-Academic : an optimization program integrating computer algebra and crystallographic objects written in C++ Coelho, Alan A. Journal of Applied Crystallography, Vol. 51, Issue 1 https://doi.org/10.1107/S1600576718000183	journal	February 2018
Effect of entropy change of lithium intercalation in cathodes and anodes on Li-ion battery thermal management Viswanathan, Vilayanur V.; Choi, Daiwon; Wang, Donghai Journal of Power Sources, Vol. 195, Issue 11 https://doi.org/10.1016/j.jpowsour.2009.11.103	journal	June 2010
Potentiometric measurement of entropy change for lithium batteries Zhang, Xiao-Feng; Zhao, Yan; Patel, Yatish Physical Chemistry Chemical Physics, Vol. 19, Issue 15 https://doi.org/10.1039/C6CP08505A	journal	January 2017
Quantifying structure dependent responses in Li-ion cells with excess Li spinel cathodes: matching voltage and entropy profiles through mean field models Schlueter, Steffen; Genieser, Ronny; Richards, Daniel Physical Chemistry Chemical Physics, Vol. 20, Issue 33 https://doi.org/10.1039/C8CP02989J	journal	January 2018
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
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
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
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo Nature Chemistry, Vol. 8, Issue 9 https://doi.org/10.1038/nchem.2535	journal	June 2016
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Improved tetrahedron method for Brillouin-zone integrations Blöchl, Peter E.; Jepsen, O.; Andersen, O. K. Physical Review B, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevB.49.16223	journal	June 1994
Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles Thomas, John C.; Ven, Anton Van der Physical Review B, Vol. 88, Issue 21 https://doi.org/10.1103/PhysRevB.88.214111	journal	December 2013
First-Principles Statistical Mechanics of Multicomponent Crystals Van der Ven, A.; Thomas, J. C.; Puchala, B. Annual Review of Materials Research, Vol. 48, Issue 1 https://doi.org/10.1146/annurev-matsci-070317-124443	journal	July 2018
Thermodynamics of the Zr-O system from first-principles calculations Puchala, B.; Van der Ven, A. Physical Review B, Vol. 88, Issue 9 https://doi.org/10.1103/PhysRevB.88.094108	journal	September 2013

Similar Records

Metal?Metal Bonding as an Electrode Design Principle in the Low-Strain Cluster Compound LiScMo[subsc

Journal Article · 2022 · J. Am. Chem. Soc. · OSTI ID:1870902

Wyckoff, Kira E.; Kaufman, Jonas L.; Baek, Sun Woong; +11 more

Bonding in transition-metal cluster compounds. 2. The metal cluster-borane analogy

Journal Article · 1985 · Inorg. Chem.; (United States) · OSTI ID:1870902

Woolley, R G

Metal-metal-bonded compounds of lower-valent niobium and tantalum. Compounds containing the [Nb[sub 2]Cl[sub 7](PR[sub 3])[sub 2]][sup [minus]] and [Nb[sub 3]Cl[sub 10](PR[sub 3])[sub 3]][sup [minus]] ions and some clues as to how higher-nuclearity clusters are formed

Journal Article · 1993 · Inorganic Chemistry; (United States) · OSTI ID:1870902

Cotton, F A; Shang, Maoyu

Title: Metal?Metal Bonding as an Electrode Design Principle in the Low-Strain Cluster Compound LiScMo[subsc

Citation Formats

References (95)

Similar Records

Related Subjects