Stacking-Sequence Changes and Na Ordering in Layered Intercalation Materials

Vinckevičiu̅tė, Julija; Radin, Maxwell D.; Van der Ven, Anton

doi:10.1021/acs.chemmater.6b03609

Title: Stacking-Sequence Changes and Na Ordering in Layered Intercalation Materials

Journal Article · Thu Nov 03 00:00:00 EDT 2016 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.6b03609· OSTI ID:1388469

^[1]; Radin, Maxwell D. ^[1]; Van der Ven, Anton ^[1]

Univ. of California, Santa Barbara, CA (United States)

The performance of Na-ion batteries is sensitive to the nature of cation ordering and phase transformations that occur within the intercalation compounds used as electrodes. In order to elucidate these effects in layered Na intercalation compounds, we have carried out a first-principles statistical mechanics study of Na ordering and stacking-sequence preferences in the model compound Na_xTiS₂. Our calculations predict a series of structural phase transitions at room temperature between O₃, P₃, O₁, O₁–O₃ staged hybrid, and O₁–P₃ staged hybrid. We further explore the ordering of Na ions in P₃ and O₃ and find that these host structures favor very distinct Na-vacancy patterns. Low energy orderings on the honeycomb lattice in P₃ consist of triangular island domains with vacancies coalescing at antiphase boundaries. This results in a devil’s staircase of ground-state Na orderings within P₃ that are unlike the orderings possible in the triangular lattice of Na sites in O₃. Here, we explore the role that antiphase boundaries play in mediating Na diffusion in the P₃ host.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Northeastern Center for Chemical Energy Storage (NECCES)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Grant/Contract Number:: SC0001294; DMR-1410242; DMR-1121053; AC02-05CH11231; SC0012583

OSTI ID:: 1388469

Journal Information:: Chemistry of Materials, Vol. 28, Issue 23; Related Information: NECCES partners with Stony Brook University (lead); Argonne National Laboratory; Binghamton University; Brookhaven National University; University of California, San Diego; University of Cambridge, UK; Lawrence Berkeley National Laboratory; Massachusetts Institute of Technology; University of Michigan; Rutgers University; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 54 works

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References (60)

A comprehensive review of sodium layered oxides: powerful cathodes for Na-ion batteries Han, Man Huon; Gonzalo, Elena; Singh, Gurpreet Energy & Environmental Science, Vol. 8, Issue 1 https://doi.org/10.1039/C4EE03192J	journal	January 2015
The Emerging Chemistry of Sodium Ion Batteries for Electrochemical Energy Storage Kundu, Dipan; Talaie, Elahe; Duffort, Victor Angewandte Chemie International Edition, Vol. 54, Issue 11 https://doi.org/10.1002/anie.201410376	journal	February 2015
Stabilite relative des environnements octaedrique et prismatique triangulaire dans les oxydes lamellaires alcalins AxMO2 (x ⩽ 1) Claude Delmas, Mm.; Fouassier, Claude; Hagenmuller, Paul Materials Research Bulletin, Vol. 11, Issue 12 https://doi.org/10.1016/0025-5408(76)90098-2	journal	December 1976
Sur un diagramme ionicité-structure pour les composes intercalaires alcalins des sulfures lamellaires Rouxel, Jean Journal of Solid State Chemistry, Vol. 17, Issue 3 https://doi.org/10.1016/0022-4596(76)90126-2	journal	March 1976
Lithium Batteries and Cathode Materials Whittingham, M. Stanley Chemical Reviews, Vol. 104, Issue 10, p. 4271-4302 https://doi.org/10.1021/cr020731c	journal	October 2004
Research Development on Sodium-Ion Batteries Yabuuchi, Naoaki; Kubota, Kei; Dahbi, Mouad Chemical Reviews, Vol. 114, Issue 23 https://doi.org/10.1021/cr500192f	journal	October 2014
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
Electrochemical intercalation of sodium in NaxCoO2 bronzes Delmas, C.; Braconnier, J.; Fouassier, C. Solid State Ionics, Vol. 3-4 https://doi.org/10.1016/0167-2738(81)90076-X	journal	August 1981
Chemical and electrochemical deintercalations of the layered compounds LiMO2 (M = Cr, Co) and NaM′O2 (M′ Cr, Fe, Co, Ni) Miyazaki, S.; Kikkawa, S.; Koizumi, M. Synthetic Metals, Vol. 6 https://doi.org/10.1016/0379-6779(83)90156-X	journal	January 1983
On the NaxNi0.6Co0.4O2System: Physical and Electrochemical Studies Saadoune, I.; Maazaz, A.; Ménétrier, M. Journal of Solid State Chemistry, Vol. 122, Issue 1 https://doi.org/10.1006/jssc.1996.0090	journal	February 1996
Electrochemically Reversible Sodium Intercalation of Layered NaNi0.5Mn0.5O2 and NaCrO2 Komaba, Shinichi; Nakayama, Tetsuri; Ogata, Atsushi 214th ECS Meeting, ECS Transactions https://doi.org/10.1149/1.3112727	conference	January 2009
Electrochemical Properties of Monoclinic NaMnO2 Ma, Xiaohua; Chen, Hailong; Ceder, Gerbrand Journal of The Electrochemical Society, Vol. 158, Issue 12 https://doi.org/10.1149/2.035112jes	journal	January 2011
Study on the Reversible Electrode Reaction of Na _{1– x} Ni _0.5 Mn _0.5 O ₂ for a Rechargeable Sodium-Ion Battery Komaba, Shinichi; Yabuuchi, Naoaki; Nakayama, Tetsuri Inorganic Chemistry, Vol. 51, Issue 11 https://doi.org/10.1021/ic300357d	journal	May 2012
Structure and reversible lithium intercalation in a new P′3-phase: Na2/3Mn1−yFeyO2 (y = 0, 1/3, 2/3) Yoncheva, M.; Stoyanova, R.; Zhecheva, E. Journal of Materials Chemistry, Vol. 22, Issue 44 https://doi.org/10.1039/c2jm35203f	journal	January 2012
NaFe0.5Co0.5O2 as high energy and power positive electrode for Na-ion batteries Yoshida, Hiroaki; Yabuuchi, Naoaki; Komaba, Shinichi Electrochemistry Communications, Vol. 34 https://doi.org/10.1016/j.elecom.2013.05.012	journal	September 2013
Phase transition behavior of NaCrO2 during sodium extraction studied by synchrotron-based X-ray diffraction and absorption spectroscopy Zhou, Yong-Ning; Ding, Jing-Jing; Nam, Kyung-Wan Journal of Materials Chemistry A, Vol. 1, Issue 37 https://doi.org/10.1039/c3ta12282d	journal	January 2013
Electrochemical Properties of Monoclinic NaNiO ₂ Vassilaras, Plousia; Ma, Xiaohua; Li, Xin Journal of The Electrochemical Society, Vol. 160, Issue 2 https://doi.org/10.1149/2.023302jes	journal	November 2012
Electrochemical properties of NaNi1/3Co1/3Fe1/3O2 as a cathode material for Na-ion batteries Vassilaras, Plousia; Toumar, Alexandra J.; Ceder, Gerbrand Electrochemistry Communications, Vol. 38 https://doi.org/10.1016/j.elecom.2013.11.015	journal	January 2014
Comparative electrochemical sodium insertion/extraction behavior in layered NaxVS2 and NaxTiS2 Lee, Eungje; Sahgong, SunHye; Johnson, Christopher S. Electrochimica Acta, Vol. 143 https://doi.org/10.1016/j.electacta.2014.08.032	journal	October 2014
Structural evolution and electrochemistry of monoclinic NaNiO2 upon the first cycling process Han, Man Huon; Gonzalo, Elena; Casas-Cabanas, Montse Journal of Power Sources, Vol. 258 https://doi.org/10.1016/j.jpowsour.2014.02.048	journal	July 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
NaTiO ₂ : a layered anode material for sodium-ion batteries Wu, Di; Li, Xin; Xu, Bo Energy & Environmental Science, Vol. 8, Issue 1 https://doi.org/10.1039/C4EE03045A	journal	January 2015
Chemically Induced Crack Instability When Electrodes Fracture Qi, Yue; Xu, Qingchuan; Van der Ven, Anton Journal of The Electrochemical Society, Vol. 159, Issue 11 https://doi.org/10.1149/2.026211jes	journal	January 2012
Electrochemical Shock in Ion-Intercalation Materials with Limited Solid-Solubility Woodford, William H.; Chiang, Yet-Ming; Carter, W. Craig Journal of The Electrochemical Society, Vol. 160, Issue 8 https://doi.org/10.1149/2.104308jes	journal	January 2013
Elucidating the origins of phase transformation hysteresis during electrochemical cycling of Li–Sb electrodes Chang, Donghee; Huo, Hua; Johnston, Karen E. Journal of Materials Chemistry A, Vol. 3, Issue 37 https://doi.org/10.1039/C5TA06183K	journal	January 2015
A comparison of destabilization mechanisms of the layered NaxMO2 and LixMO2 compounds upon alkali de-intercalation Kim, Sangtae; Ma, Xiaohua; Ong, Shyue Ping Physical Chemistry Chemical Physics, Vol. 14, Issue 44 https://doi.org/10.1039/c2cp43377j	journal	January 2012
Thermally and Electrochemically Driven Topotactical Transformations in Sodium Layered Oxides Na _x VO ₂ Didier, Christophe; Guignard, Marie; Suchomel, Matthew R. Chemistry of Materials, Vol. 28, Issue 5 https://doi.org/10.1021/acs.chemmater.5b04882	journal	February 2016
Sodium Ion Mobility in Na _x CoO ₂ (0.6 < x < 0.75) Cobaltites Studied by ²³ Na MAS NMR Carlier, Dany; Blangero, Maxime; Ménétrier, Michel Inorganic Chemistry, Vol. 48, Issue 15 https://doi.org/10.1021/ic900026c	journal	May 2009
Direct visualization of the Jahn–Teller effect coupled to Na ordering in Na5/8MnO2 Li, Xin; Ma, Xiaohua; Su, Dong Nature Materials, Vol. 13, Issue 6 https://doi.org/10.1038/nmat3964	journal	May 2014
The physical properties of the NaxTiS2 intercalation compounds: A synthetic and NMR study Silbernagel, B. G.; Whittingham, M. S. Materials Research Bulletin, Vol. 11, Issue 1 https://doi.org/10.1016/0025-5408(76)90210-5	journal	January 1976
Titanium disulphide: A solid solution electrode for sodium and lithium Winn, D. A.; Shemilt, J. M.; Steele, B. C. H. Materials Research Bulletin, Vol. 11, Issue 5 https://doi.org/10.1016/0025-5408(76)90239-7	journal	May 1976
Ordering of the alkali-ions in NaxTiS2 and LixTiS2 Hibma, Tjipke Physica B+C, Vol. 99, Issue 1-4 https://doi.org/10.1016/0378-4363(80)90222-3	journal	January 1980
Nondilute diffusion from first principles: Li diffusion in ${Li}_{x} {TiS}_{2}$ Van der Ven, Anton; Thomas, John C.; Xu, Qingchuan Physical Review B, Vol. 78, Issue 10 https://doi.org/10.1103/PhysRevB.78.104306	journal	September 2008
Mg Intercalation in Layered and Spinel Host Crystal Structures for Mg Batteries Emly, Alexandra; Van der Ven, Anton Inorganic Chemistry, Vol. 54, Issue 9 https://doi.org/10.1021/acs.inorgchem.5b00188	journal	April 2015
Infinite Series of Ground States of the Ising Model on the Honeycomb Lattice Kanamori, Junjiro Journal of the Physical Society of Japan, Vol. 53, Issue 1 https://doi.org/10.1143/JPSJ.53.250	journal	January 1984
Ground-state phase diagram of Na _x CoO ₂ : correlation of Na ordering with CoO ₂ stacking sequences Wang, Yanli; Ding, Yi; Ni, Jun Journal of Physics: Condensed Matter, Vol. 21, Issue 3 https://doi.org/10.1088/0953-8984/21/3/035401	journal	December 2008
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
First-principles investigation of phase stability in ${Li}_{x} {CoO}_{2}$ Van der Ven, A.; Aydinol, M. K.; Ceder, G. Physical Review B, Vol. 58, Issue 6 https://doi.org/10.1103/PhysRevB.58.2975	journal	August 1998
Staging Phase Transitions in Li[sub x]CoO[sub 2] Chen, Zhaohui; Lu, Zhonghua; Dahn, J. R. Journal of The Electrochemical Society, Vol. 149, Issue 12 https://doi.org/10.1149/1.1519850	journal	January 2002
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
Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements Kresse, G.; Hafner, J. Journal of Physics: Condensed Matter, Vol. 6, Issue 40 https://doi.org/10.1088/0953-8984/6/40/015	journal	October 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
A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Journal of Physics: Condensed Matter, Vol. 22, Issue 7 https://doi.org/10.1088/0953-8984/22/7/074203	journal	February 2010
Van der Waals Density Functional for General Geometries Dion, M.; Rydberg, H.; Schröder, E. Physical Review Letters, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevLett.92.246401	journal	June 2004
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes Román-Pérez, Guillermo; Soler, José M. Physical Review Letters, Vol. 103, Issue 9 https://doi.org/10.1103/PhysRevLett.103.096102	journal	August 2009
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
A derivation of the Ising model for the computation of phase diagrams Ceder, G. Computational Materials Science, Vol. 1, Issue 2 https://doi.org/10.1016/0927-0256(93)90005-8	journal	March 1993
Generalized cluster description of multicomponent systems Sanchez, J. M.; Ducastelle, F.; Gratias, D. Physica A: Statistical Mechanics and its Applications, Vol. 128, Issue 1-2 https://doi.org/10.1016/0378-4371(84)90096-7	journal	November 1984
Cluster Approach to Order-Disorder Transformations in Alloys Fontaine, D. De Solid State Physics, p. 33-176 https://doi.org/10.1016/S0081-1947(08)60639-6	book	January 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
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
Linking the electronic structure of solids to their thermodynamic and kinetic properties Van der Ven, A.; Thomas, J. C.; Xu, Qingchuan Mathematics and Computers in Simulation, Vol. 80, Issue 7 https://doi.org/10.1016/j.matcom.2009.08.008	journal	March 2010
Evolutionary approach for determining first-principles hamiltonians Hart, Gus L. W.; Blum, Volker; Walorski, Michael J. Nature Materials, Vol. 4, Issue 5 https://doi.org/10.1038/nmat1374	journal	April 2005
Thermodynamics of Lithium in TiO ₂ (B) from First Principles Dalton, Andrew S.; Belak, Anna A.; Van der Ven, Anton Chemistry of Materials, Vol. 24, Issue 9 https://doi.org/10.1021/cm203283v	journal	April 2012
Vacancy Ordering in $O 3$ -Type Layered Metal Oxide Sodium-Ion Battery Cathodes Toumar, Alexandra J.; Ong, Shyue Ping; Richards, William Davidson Physical Review Applied, Vol. 4, Issue 6 https://doi.org/10.1103/PhysRevApplied.4.064002	journal	December 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
Reversible NaVS2 (De)Intercalation Cathode for Na-Ion Batteries Lee, E.; Lee, W. C.; Asl, N. M. ECS Electrochemistry Letters, Vol. 1, Issue 5 https://doi.org/10.1149/2.003205eel	journal	January 2012
Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals Radin, Maxwell D.; Van der Ven, Anton Chemistry of Materials, Vol. 28, Issue 21 https://doi.org/10.1021/acs.chemmater.6b03454	journal	October 2016
The Character of Dislocations in LiCoO[sub 2] Gabrisch, H.; Yazami, R.; Fultz, B. Electrochemical and Solid-State Letters, Vol. 5, Issue 6 https://doi.org/10.1149/1.1472257	journal	January 2002

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