Zircon Structure as a Prototype Host for Fast Monovalent and Divalent Ionic Conduction

Chen, Qian; Sari, Dogancan; Rutt, Ann; Kim, Jiyoon; Ceder, Gerbrand; Persson, Kristin A.

doi:10.1021/acs.chemmater.3c00902

Title: Zircon Structure as a Prototype Host for Fast Monovalent and Divalent Ionic Conduction

Journal Article · 30 July 2023 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.3c00902 · OSTI ID:1993115

^[1]; Sari, Dogancan ^[2];

^[3];

^[4]

Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States
Material Science and Engineering Department, University of California, Berkeley, California 94704, United States
Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States, Material Science and Engineering Department, University of California, Berkeley, California 94704, United States
Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States, Material Science and Engineering Department, University of California, Berkeley, California 94704, United States, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

Not Available

View Journal Article

Cite

Export

Save

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

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

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1993115

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 16 Vol. 35; ISSN 0897-4756

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (78)

Vanadium‐Based Nanomaterials: A Promising Family for Emerging Metal‐Ion Batteries Xu, Xiaoming; Xiong, Fangyu; Meng, Jiashen Advanced Functional Materials, Vol. 30, Issue 10 https://doi.org/10.1002/adfm.201904398	journal	January 2020
NASICON-Structured Materials for Energy Storage Jian, Zelang; Hu, Yong-Sheng; Ji, Xiulei Advanced Materials, Vol. 29, Issue 20 https://doi.org/10.1002/adma.201601925	journal	February 2017
Calcium-Ion Batteries: Current State-of-the-Art and Future Perspectives Gummow, Rosalind J.; Vamvounis, George; Kannan, M. Bobby Advanced Materials, Vol. 30, Issue 39 https://doi.org/10.1002/adma.201801702	journal	July 2018
Vacancy-Contained Tetragonal Na ₃ SbS ₄ Superionic Conductor Zhang, Long; Zhang, Dechao; Yang, Kun Advanced Science, Vol. 3, Issue 10 https://doi.org/10.1002/advs.201600089	journal	April 2016
Crystal Structural Framework of Lithium Super‐Ionic Conductors He, Xingfeng; Bai, Qiang; Liu, Yunsheng Advanced Energy Materials, Vol. 9, Issue 43 https://doi.org/10.1002/aenm.201902078	journal	October 2019
Na‐Ion Batteries—Approaching Old and New Challenges Goikolea, Eider; Palomares, Verónica; Wang, Shijian Advanced Energy Materials, Vol. 10, Issue 44 https://doi.org/10.1002/aenm.202002055	journal	October 2020
Lithium Oxide Superionic Conductors Inspired by Garnet and NASICON Structures Xiao, Yihan; Jun, KyuJung; Wang, Yan Advanced Energy Materials, Vol. 11, Issue 37 https://doi.org/10.1002/aenm.202101437	journal	September 2021
A High Performing Zn‐Ion Battery Cathode Enabled by In Situ Transformation of V ₂ O ₅ Atomic Layers Lu, Yanying; Zhu, Tianyu; Bergh, Wessel Angewandte Chemie, Vol. 132, Issue 39 https://doi.org/10.1002/ange.202006171	journal	August 2020
Chevrel Phase Mo ₆ T ₈ (T = S, Se) as Electrodes for Advanced Energy Storage Mei, Lin; Xu, Jiantie; Wei, Zengxi Small, Vol. 13, Issue 34 https://doi.org/10.1002/smll.201701441	journal	July 2017
Theoretical study of point defects in crystalline zircon Crocombette, J. -P. Physics and Chemistry of Minerals, Vol. 27, Issue 2 https://doi.org/10.1007/s002690050250	journal	December 1999
Framework structure, phase transition and ionic conductivity of MgZr4(PO4)6 and ZnZr4(PO4)6 Nomura, Katsuhiro; Ikeda, Shoichiro; Ito, Kaname Journal of Electroanalytical Chemistry, Vol. 326, Issue 1-2 https://doi.org/10.1016/0022-0728(92)80523-7	journal	May 1992
Ion exchange properties of and rates of ionic diffusion in beta-alumina Journal of Inorganic and Nuclear Chemistry, Vol. 29, Issue 9 https://doi.org/10.1016/0022-1902(67)80301-4	journal	September 1967
Ion transport in Ca2+, Sr2+, Ba2+, and Pb2+ beta″ aluminas Seevers, R.; deNuzzio, J.; Farrington, G. C. Journal of Solid State Chemistry, Vol. 50, Issue 2 https://doi.org/10.1016/0022-4596(83)90182-2	journal	November 1983
Fast Na+-ion transport in skeleton structures Goodenough, J. B.; Hong, H. Y-P.; Kafalas, J. A. Materials Research Bulletin, Vol. 11, Issue 2 https://doi.org/10.1016/0025-5408(76)90077-5	journal	February 1976
Chemistry of intercalation compounds: Metal guests in chalcogenide hosts Whittingham, M. Stanley Progress in Solid State Chemistry, Vol. 12, Issue 1 https://doi.org/10.1016/0079-6786(78)90003-1	journal	January 1978
Divalent beta″-aluminas: High conductivity solid electrolytes for divalent cations Farrington, G. Solid State Ionics, Vol. 7, Issue 4 https://doi.org/10.1016/0167-2738(82)90023-6	journal	December 1982
Cation conduction in zircon-type solid solution based on YPO4 Esaka, T. Solid State Ionics, Vol. 34, Issue 4 https://doi.org/10.1016/0167-2738(89)90457-8	journal	June 1989
High temperature protonic conduction in Ca-doped YPO4 Amezawa, Koji; Tomii, Yoichi; Yamamoto, Naoichi Solid State Ionics, Vol. 162-163 https://doi.org/10.1016/S0167-2738(03)00223-6	journal	September 2003
Fast oxygen transport in acceptor doped oxides Kilner, J. Solid State Ionics, Vol. 129, Issue 1-4 https://doi.org/10.1016/S0167-2738(99)00313-6	journal	April 2000
Ab initio study of defect properties in YPO4 Gao, F.; Xiao, H. Y.; Zhou, Y. G. Computational Materials Science, Vol. 54 https://doi.org/10.1016/j.commatsci.2011.10.005	journal	March 2012
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
He diffusion and closure temperatures in apatite and zircon: A density functional theory investigation Bengtson, Amelia; Ewing, Rodney C.; Becker, Udo Geochimica et Cosmochimica Acta, Vol. 86 https://doi.org/10.1016/j.gca.2012.03.004	journal	June 2012
A multi-method, multi-scale theoretical study of He and Ne diffusion in zircon Gautheron, Cécile; Djimbi, Duval Mbongo; Roques, Jérôme Geochimica et Cosmochimica Acta, Vol. 268 https://doi.org/10.1016/j.gca.2019.10.007	journal	January 2020
Theoretical investigation of Chevrel phase materials for cathodes accommodating Ca2+ ions Smeu, Manuel; Hossain, Md Sazzad; Wang, Zi Journal of Power Sources, Vol. 306 https://doi.org/10.1016/j.jpowsour.2015.12.009	journal	February 2016
A first principle study of the phase stability, ion transport and substitution strategy for highly ionic conductive sodium antipervoskite as solid electrolyte for sodium ion batteries Wan, Ting Hei; Lu, Ziheng; Ciucci, Francesco Journal of Power Sources, Vol. 390 https://doi.org/10.1016/j.jpowsour.2018.03.073	journal	June 2018
Highly conducting divalent Mg2+ cation solid electrolytes with well-ordered three-dimensional network structure Tamura, Shinji; Yamane, Megumi; Hoshino, Yasunori Journal of Solid State Chemistry, Vol. 235 https://doi.org/10.1016/j.jssc.2015.12.008	journal	March 2016
Towards polyvalent ion batteries: A zinc-ion battery based on NASICON structured Na3V2(PO4)3 Li, Guolong; Yang, Ze; Jiang, Yan Nano Energy, Vol. 25 https://doi.org/10.1016/j.nanoen.2016.04.051	journal	July 2016
Rechargeable magnesium battery: Current status and key challenges for the future Saha, Partha; Datta, Moni Kanchan; Velikokhatnyi, Oleg I. Progress in Materials Science, Vol. 66 https://doi.org/10.1016/j.pmatsci.2014.04.001	journal	October 2014
Reversible Calcium-Ion Insertion in NASICON-Type NaV ₂ (PO ₄ ) ₃ Jeon, Boosik; Heo, Jongwook W.; Hyoung, Jooeun Chemistry of Materials https://doi.org/10.1021/acs.chemmater.0c01112	journal	October 2020
Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures Rong, Ziqin; Malik, Rahul; Canepa, Pieremanuele Chemistry of Materials, Vol. 27, Issue 17 https://doi.org/10.1021/acs.chemmater.5b02342	journal	August 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
Scandium-Substituted Na ₃ Zr ₂ (SiO ₄ ) ₂ (PO ₄ ) Prepared by a Solution-Assisted Solid-State Reaction Method as Sodium-Ion Conductors Ma, Qianli; Guin, Marie; Naqash, Sahir Chemistry of Materials, Vol. 28, Issue 13 https://doi.org/10.1021/acs.chemmater.6b02059	journal	June 2016
Building a Fast Lane for Mg Diffusion in α-MoO ₃ by Fluorine Doping Wan, Liwen F.; Incorvati, Jared T.; Poeppelmeier, Kenneth R. Chemistry of Materials, Vol. 28, Issue 19 https://doi.org/10.1021/acs.chemmater.6b02223	journal	September 2016
Electrochemical Intercalation of Calcium and Magnesium in TiS ₂ : Fundamental Studies Related to Multivalent Battery Applications Tchitchekova, Deyana S.; Ponrouch, Alexandre; Verrelli, Roberta Chemistry of Materials, Vol. 30, Issue 3 https://doi.org/10.1021/acs.chemmater.7b04406	journal	January 2018
Promises and Challenges of Next-Generation “Beyond Li-ion” Batteries for Electric Vehicles and Grid Decarbonization Tian, Yaosen; Zeng, Guobo; Rutt, Ann Chemical Reviews, Vol. 121, Issue 3 https://doi.org/10.1021/acs.chemrev.0c00767	journal	December 2020
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
Derivation of Transferable Pair Potentials and the Calculation of Intrinsic Defect Properties for Xenotime Cutts, Geoffrey L.; Hriljac, Joseph A.; Read, Mark S. D. The Journal of Physical Chemistry C, Vol. 122, Issue 44 https://doi.org/10.1021/acs.jpcc.8b06978	journal	October 2018
Calcium Molybdenum Bronze as a Stable High-Capacity Cathode Material for Calcium-Ion Batteries Chae, Munseok S.; Kwak, Hunho H.; Hong, Seung-Tae ACS Applied Energy Materials, Vol. 3, Issue 6 https://doi.org/10.1021/acsaem.0c00567	journal	May 2020
Evaluation of Amorphous Oxide Coatings for High-Voltage Li-Ion Battery Applications Using a First-Principles Framework Cheng, Jianli; Sivonxay, Eric; Persson, Kristin A. ACS Applied Materials & Interfaces, Vol. 12, Issue 31 https://doi.org/10.1021/acsami.0c10000	journal	July 2020
Novel Structural Motif To Promote Mg-Ion Mobility: Investigating ABO₄ Zircons as Magnesium Intercalation Cathodes Rutt, Ann; Sari, Dogancan; Chen, Qian ACS Applied Materials & Interfaces, Vol. 15, Issue 29 https://doi.org/10.1021/acsami.3c05964	journal	July 2023
Li−Fe−P−O ₂ Phase Diagram from First Principles Calculations Ong, Shyue Ping; Wang, Lei; Kang, Byoungwoo Chemistry of Materials, Vol. 20, Issue 5 https://doi.org/10.1021/cm702327g	journal	February 2008
New Insight on the Unusually High Ionic Mobility in Chevrel Phases Levi, E.; Gershinsky, G.; Aurbach, D. Chemistry of Materials, Vol. 21, Issue 7 https://doi.org/10.1021/cm900033v	journal	April 2009
Crystallography of Chevrel Phases, MMo ₆ T ₈ (M = Cd, Na, Mn, and Zn, T = S, Se) and Their Cation Mobility Levi, E.; Gershinsky, G.; Aurbach, D. Inorganic Chemistry, Vol. 48, Issue 18 https://doi.org/10.1021/ic900805g	journal	August 2009
Particle Size Dependence of the Ionic Diffusivity Malik, Rahul; Burch, Damian; Bazant, Martin Nano Letters, Vol. 10, Issue 10 https://doi.org/10.1021/nl1023595	journal	October 2010
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
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
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
A charge-density-based general cation insertion algorithm for generating new Li-ion cathode materials Shen, Jimmy-Xuan; Horton, Matthew; Persson, Kristin A. npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-00422-3	journal	October 2020
Topological graph-based analysis of solid-state ion migration Shen, Jimmy-Xuan; Li, Haoming Howard; Rutt, Ann npj Computational Materials, Vol. 9, Issue 1 https://doi.org/10.1038/s41524-023-01051-2	journal	June 2023
Current status and future directions of multivalent metal-ion batteries Liang, Yanliang; Dong, Hui; Aurbach, Doron Nature Energy, Vol. 5, Issue 9 https://doi.org/10.1038/s41560-020-0655-0	journal	July 2020
Lithium superionic conductors with corner-sharing frameworks Jun, KyuJung; Sun, Yingzhi; Xiao, Yihan Nature Materials, Vol. 21, Issue 8 https://doi.org/10.1038/s41563-022-01222-4	journal	March 2022
A Na+ Superionic Conductor for Room-Temperature Sodium Batteries Song, Shufeng; Duong, Hai M.; Korsunsky, Alexander M. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep32330	journal	August 2016
Issues and opportunities facing aqueous zinc-ion batteries Tang, Boya; Shan, Lutong; Liang, Shuquan Energy & Environmental Science, Vol. 12, Issue 11 https://doi.org/10.1039/C9EE02526J	journal	January 2019
Pressure effects on sulfide electrolytes for all solid-state batteries Doux, Jean-Marie; Yang, Yangyuchen; Tan, Darren H. S. Journal of Materials Chemistry A, Vol. 8, Issue 10 https://doi.org/10.1039/C9TA12889A	journal	January 2020
Hexagonal MoO ₃ as a zinc intercalation anode towards zinc metal-free zinc-ion batteries Xiong, Ting; Zhang, Yaoxin; Wang, Yinming Journal of Materials Chemistry A, Vol. 8, Issue 18 https://doi.org/10.1039/D0TA02236E	journal	January 2020
Atomistic study of dopant site-selectivity and defect association in the lanthanum gallate perovskite Islam, M. Saiful; Davies, R. Andrew Journal of Materials Chemistry, Vol. 14, Issue 1 https://doi.org/10.1039/b308519h	journal	January 2004
Layered vanadium and molybdenum oxides: batteries and electrochromics Chernova, Natasha A.; Roppolo, Megan; Dillon, Anne C. Journal of Materials Chemistry, Vol. 19, Issue 17 https://doi.org/10.1039/b819629j	journal	January 2009
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
Na-ion batteries, recent advances and present challenges to become low cost energy storage systems Palomares, Verónica; Serras, Paula; Villaluenga, Irune Energy & Environmental Science, Vol. 5, Issue 3 https://doi.org/10.1039/c2ee02781j	journal	January 2012
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
A study of the electrical properties of single-crystal and polycrystalline β-alumina using complex plane analysis Hooper, A. Journal of Physics D: Applied Physics, Vol. 10, Issue 11 https://doi.org/10.1088/0022-3727/10/11/013	journal	August 1977
Superionics: crystal structures and conduction processes Hull, Stephen Reports on Progress in Physics, Vol. 67, Issue 7 https://doi.org/10.1088/0034-4885/67/7/R05	journal	June 2004
Adsorption and diffusion of mono, di, and trivalent ions on two-dimensional TiS ₂ Samad, Abdus; Shafique, Aamir; Shin, Young-Han Nanotechnology, Vol. 28, Issue 17 https://doi.org/10.1088/1361-6528/aa6536	journal	March 2017
Materials design of ionic conductors for solid state batteries Ohno, Saneyuki; Banik, Ananya; Dewald, Georg F. Progress in Energy, Vol. 2, Issue 2 https://doi.org/10.1088/2516-1083/ab73dd	journal	March 2020
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
Factors that affect Li mobility in layered lithium transition metal oxides Kang, Kisuk; Ceder, Gerbrand Physical Review B, Vol. 74, Issue 9 https://doi.org/10.1103/PhysRevB.74.094105	journal	September 2006
Mechanisms of Li + transport in garnet-type cubic Li 3 + x La 3 M 2 O 12 ( M = Te, Nb, Zr) Xu, Ming; Park, Min Sik; Lee, Jae Myung Physical Review B, Vol. 85, Issue 5 https://doi.org/10.1103/PhysRevB.85.052301	journal	February 2012
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
What factors determine cation coordination numbers? Brown, I. D. Acta Crystallographica Section B Structural Science, Vol. 44, Issue 6 https://doi.org/10.1107/S0108768188007712	journal	December 1988
A proposed rigorous definition of coordination number O'Keeffe, M. Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography, Vol. 35, Issue 5 https://doi.org/10.1107/S0567739479001765	journal	September 1979
Effect of Sintering Additives on Relative Density and Li-ion Conductivity of Nb-Doped Li₇La₃ZrO₁₂Solid Electrolyte Rosero-Navarro, Nataly Carolina; Yamashita, Taira; Miura, Akira Journal of the American Ceramic Society, Vol. 100, Issue 1 https://doi.org/10.1111/jace.14572	journal	October 2016
Li Conductivity in Li[sub x]MPO[sub 4] (M = Mn, Fe, Co, Ni) Olivine Materials Morgan, D.; Van der Ven, A.; Ceder, G. Electrochemical and Solid-State Letters, Vol. 7, Issue 2 https://doi.org/10.1149/1.1633511	journal	January 2004
A Wide Range of Testing Results on an Excellent Lithium-Ion Cell Chemistry to be used as Benchmarks for New Battery Technologies Harlow, Jessie E.; Ma, Xiaowei; Li, Jing Journal of The Electrochemical Society, Vol. 166, Issue 13 https://doi.org/10.1149/2.0981913jes	journal	January 2019
Framework Structure, Phase Transition, and Transport Properties in M ^II Zr ₄ (PO ₄ ) ₆ Compounds (M ^II = Mg, Ca, Sr, Ba, Mn, Co, Ni, Zn, Cd, and Pb) Nomura, Katsuhiro; Ikeda, Shoichiro; Ito, Kaname Bulletin of the Chemical Society of Japan, Vol. 65, Issue 12 https://doi.org/10.1246/bcsj.65.3221	journal	December 1992
Structure and Chemistry of Zircon and Zircon-Group Minerals Finch, R. J. Reviews in Mineralogy and Geochemistry, Vol. 53, Issue 1 https://doi.org/10.2113/0530001	journal	January 2003

Similar Records

Effect of monomer structure on ionic conductivity in a systematic set of polyester electrolytes

Journal Article · 2016 · Solid State Ionics · OSTI ID:1342603

Pesko, Danielle M.; Jung, Yukyung; Hasan, Alexandra L.; +4 more

Solubilities and ionic conductivities of ionic liquids containing lithium salts

Journal Article · 2017 · Electrochimica Acta · OSTI ID:1495545

Asenbauer, Jakob; Ben Hassen, Nour; McCloskey, Bryan D.; +1 more

Condensation of monovalent and divalent metal ions on a Langmuir monolayer.

Journal Article · 1990 · Physical Review A · OSTI ID:15003288

Bloch, J M; Yun, W B; APS, ; +1 more

Related Subjects

36 MATERIALS SCIENCE
Electrical conductivity
Energy
Genetics
Impurities
Ions

Title: Zircon Structure as a Prototype Host for Fast Monovalent and Divalent Ionic Conduction

Citation Formats

References (78)

Similar Records

Related Subjects