Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs

Gvozdetskyi, Volodymyr; Bhaskar, Gourab; Batuk, Maria; Zhao, Xin; Wang, Renhai; Carnahan, Scott L.; Hanrahan, Michael P.; Ribeiro, Raquel A.; Canfield, Paul C.; Rossini, Aaron J.; Wang, Cai‐Zhuang; Ho, Kai‐Ming; Hadermann, Joke; Zaikina, Julia V.

doi:10.1002/ange.201907499

Title: Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs

Journal Article · Thu Sep 26 00:00:00 EDT 2019 · Angewandte Chemie

DOI:https://doi.org/10.1002/ange.201907499· OSTI ID:1566908

^[1]; Bhaskar, Gourab ^[1];

^[2]; Zhao, Xin ^[3]; Wang, Renhai ^[4]; Carnahan, Scott L. ^[5]; Hanrahan, Michael P. ^[5]; Ribeiro, Raquel A. ^[6]; Canfield, Paul C. ^[7]; Rossini, Aaron J. ^[5]; Wang, Cai‐Zhuang ^[3]; Ho, Kai‐Ming ^[8]; Hadermann, Joke ^[2];

^[1]

Department of Chemistry Iowa State University Ames IA 50011 USA
EMAT Department of Physics University of Antwerp Antwerp 2020 Belgium
Ames Laboratory, US DOE Iowa State University Ames IA 50011 USA
Department of Physics University of Science and Technology of China Hefei 230026 China
Department of Chemistry Iowa State University Ames IA 50011 USA, Ames Laboratory, US DOE Iowa State University Ames IA 50011 USA
Ames Laboratory, US DOE Iowa State University Ames IA 50011 USA, CCNH Universidade Federal do ABC (UFABC) Santo André SP 09210-580 Brazil
Ames Laboratory, US DOE Iowa State University Ames IA 50011 USA, Department of Physics and Astronomy Iowa State University Ames IA 50011 USA
Ames Laboratory, US DOE Iowa State University Ames IA 50011 USA, Department of Physics University of Science and Technology of China Hefei 230026 China, Department of Physics and Astronomy Iowa State University Ames IA 50011 USA

Abstract Two novel lithium nickel boride polymorphs, RT ‐LiNiB and HT ‐LiNiB, with layered crystal structures are reported. This family of compounds was theoretically predicted by using the adaptive genetic algorithm (AGA) and subsequently synthesized by a hydride route with LiH as the lithium source. Unique among the known ternary transition‐metal borides, the LiNiB structures feature Li layers alternating with nearly planar [NiB] layers composed of Ni hexagonal rings with a B–B pair at the center. A comprehensive study using a combination of single crystal/synchrotron powder X‐ray diffraction, solid‐state ⁷ Li and ¹¹ B NMR spectroscopy, scanning transmission electron microscopy, quantum‐chemical calculations, and magnetism has shed light on the intrinsic features of these polymorphic compounds. The unique layered structures of LiNiB compounds make them ultimate precursors for exfoliation studies, thus paving a way toward two‐dimensional transition‐metal borides, MBenes.

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

OSTI ID:: 1566908

Journal Information:: Angewandte Chemie, Journal Name: Angewandte Chemie Vol. 131 Journal Issue: 44; ISSN 0044-8249

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

References (50)

Exploring the Structural Complexity of Intermetallic Compounds by an Adaptive Genetic Algorithm Zhao, X.; Nguyen, M. C.; Zhang, W. Y. Physical Review Letters, Vol. 112, Issue 4 https://doi.org/10.1103/PhysRevLett.112.045502	journal	January 2014
A versatile low temperature synthetic route to Zintl phase precursors: Na₄Si₄, Na₄Ge₄ and K₄Ge₄ as examples Ma, Xuchu; Xu, Fen; Atkins, Tonya M. Dalton Transactions, Vol. 0, Issue 46, p. 10250-10255 https://doi.org/10.1039/b913320h	journal	January 2009
Crystal Structure Prediction via Deep Learning Ryan, Kevin; Lengyel, Jeff; Shatruk, Michael Journal of the American Chemical Society, Vol. 140, Issue 32 https://doi.org/10.1021/jacs.8b03913	journal	June 2018
Boron: Elementary Challenge for Experimenters and Theoreticians Albert, Barbara; Hillebrecht, Harald Angewandte Chemie International Edition, Vol. 48, Issue 46 https://doi.org/10.1002/anie.200903246	journal	November 2009
Monolayer Zr2B2: A promising two-dimensional anode material for Li-ion batteries Yuan, Guanghui; Bo, Tao; Qi, Xiang Applied Surface Science, Vol. 480 https://doi.org/10.1016/j.apsusc.2019.02.222	journal	June 2019
Die Kristallstrukturen von Li3Ni20B6 und Li~3Ni16B~8 Jung, Walter Zeitschrift für Kristallographie - Crystalline Materials, Vol. 151, Issue 1-2 https://doi.org/10.1524/zkri.1980.151.1-2.113	journal	January 1980
Ein Konzept zur Syntheseplanung in der Festkörperchemie Jansen, Martin Angewandte Chemie, Vol. 114, Issue 20 https://doi.org/10.1002/1521-3757(20021018)114:20<3896::AID-ANGE3896>3.0.CO;2-Z	journal	October 2002
A grid-based Bader analysis algorithm without lattice bias Tang, W.; Sanville, E.; Henkelman, G. Journal of Physics: Condensed Matter, Vol. 21, Issue 8 https://doi.org/10.1088/0953-8984/21/8/084204	journal	January 2009
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds Gautier, Romain; Zhang, Xiuwen; Hu, Linhua Nature Chemistry, Vol. 7, Issue 4 https://doi.org/10.1038/nchem.2207	journal	March 2015
Rediscovering the Crystal Chemistry of Borides Akopov, Georgiy; Yeung, Michael T.; Kaner, Richard B. Advanced Materials, Vol. 29, Issue 21 https://doi.org/10.1002/adma.201604506	journal	March 2017
Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB Wang, Junjie; Ye, Tian-Nan; Gong, Yutong Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10297-8	journal	May 2019
Tern�re Phasen im System Lithium-Nickel-Bor Jung, W. Die Naturwissenschaften, Vol. 63, Issue 5 https://doi.org/10.1007/BF00610919	journal	May 1976
“Design” in Chemical Synthesis—An Illusion? Jansen, Martin; Schön, J. Christian Angewandte Chemie International Edition, Vol. 45, Issue 21 https://doi.org/10.1002/anie.200504510	journal	May 2006
Boron-Dependency of Molybdenum Boride Electrocatalysts for the Hydrogen Evolution Reaction Park, Hyounmyung; Encinas, Andrew; Scheifers, Jan P. Angewandte Chemie, Vol. 129, Issue 20 https://doi.org/10.1002/ange.201611756	journal	April 2017
Rapid Phase Screening via Hydride Route: A Discovery of K _{8– x} Zn _{18+3 x} Sb ₁₆ Cox, Tori; Gvozdetskyi, Volodymyr; Owens-Baird, Bryan Chemistry of Materials, Vol. 30, Issue 23 https://doi.org/10.1021/acs.chemmater.8b04211	journal	November 2018
Tetragonal and trigonal Mo ₂ B ₂ monolayers: two new low-dimensional materials for Li-ion and Na-ion batteries Bo, Tao; Liu, Peng-Fei; Zhang, Junrong Physical Chemistry Chemical Physics, Vol. 21, Issue 9 https://doi.org/10.1039/C9CP00012G	journal	January 2019
MBene (MnB): a new type of 2D metallic ferromagnet with high Curie temperature Jiang, Zhou; Wang, Peng; Jiang, Xue Nanoscale Horizons, Vol. 3, Issue 3 https://doi.org/10.1039/C7NH00197E	journal	January 2018
Facile Synthesis of Ba _{1– x} K _x Fe ₂ As ₂ Superconductors via Hydride Route Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M. Journal of the American Chemical Society, Vol. 136, Issue 48 https://doi.org/10.1021/ja509907r	journal	November 2014
Mg1?xRhB - a New Boridometallide with 2D Polyanion Alekseeva, A. M.; Abakumov, A. M.; Leithe-Jasper, A. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 631, Issue 6-7 https://doi.org/10.1002/zaac.200400479	journal	May 2005
Bor - elementare Herausforderung für Experimentatoren und Theoretiker Albert, Barbara; Hillebrecht, Harald Angewandte Chemie, Vol. 121, Issue 46 https://doi.org/10.1002/ange.200903246	journal	November 2009
An adaptive genetic algorithm for crystal structure prediction Wu, S. Q.; Ji, M.; Wang, C. Z. Journal of Physics: Condensed Matter, Vol. 26, Issue 3 https://doi.org/10.1088/0953-8984/26/3/035402	journal	December 2013
A Concept for Synthesis Planning in Solid-State Chemistry Jansen, Martin Angewandte Chemie International Edition, Vol. 41, Issue 20 https://doi.org/10.1002/1521-3773(20021018)41:20<3746::AID-ANIE3746>3.0.CO;2-2	journal	October 2002
Darstellung und Kristallstruktur von MgNi2,5B3 und Li1,2Ni2,5B2 / Preparation and Crystal Structure of MgNi2,5B2 and Li1,2Ni2,5B2 Jung, Walter Zeitschrift für Naturforschung B, Vol. 32, Issue 12 https://doi.org/10.1515/znb-1977-1204	journal	December 1977
Tuning Thermoelectric Properties of Type I Clathrate K _{8– x} Ba _x Al _{8+ x} Si _{38– x} through Barium Substitution Sui, Fan; Kauzlarich, Susan M. Chemistry of Materials, Vol. 28, Issue 9 https://doi.org/10.1021/acs.chemmater.6b00566	journal	April 2016
Topochemical Deintercalation of Al from MoAlB: Stepwise Etching Pathway, Layered Intergrowth Structures, and Two-Dimensional MBene Alameda, Lucas T.; Moradifar, Parivash; Metzger, Zachary P. Journal of the American Chemical Society, Vol. 140, Issue 28 https://doi.org/10.1021/jacs.8b04705	journal	June 2018
Boron-Dependency of Molybdenum Boride Electrocatalysts for the Hydrogen Evolution Reaction Park, Hyounmyung; Encinas, Andrew; Scheifers, Jan P. Angewandte Chemie International Edition, Vol. 56, Issue 20 https://doi.org/10.1002/anie.201611756	journal	April 2017
“Design” in der chemischen Synthese – eine Fiktion? Jansen, Martin; Schön, J. Christian Angewandte Chemie, Vol. 118, Issue 21 https://doi.org/10.1002/ange.200504510	journal	May 2006
Guidelines for Synthesis and Processing of Two-Dimensional Titanium Carbide (Ti ₃ C ₂ T _x MXene) Alhabeb, Mohamed; Maleski, Kathleen; Anasori, Babak Chemistry of Materials, Vol. 29, Issue 18 https://doi.org/10.1021/acs.chemmater.7b02847	journal	September 2017
Conceptual Inorganic Materials Discovery - A Road Map Jansen, Martin Advanced Materials, Vol. 27, Issue 21 https://doi.org/10.1002/adma.201500143	journal	April 2015
Two-Dimensional Nanocrystals Produced by Exfoliation of Ti₃AlC₂ Naguib, Michael; Kurtoglu, Murat; Presser, Volker Advanced Materials, Vol. 23, Issue 37, p. 4248-4253 https://doi.org/10.1002/adma.201102306	journal	August 2011
A Hydride Route to Ternary Alkali Metal Borides: A Case Study of Lithium Nickel Borides Gvozdetskyi, Volodymyr; Hanrahan, Michael P.; Ribeiro, Raquel A. Chemistry – A European Journal, Vol. 25, Issue 16 https://doi.org/10.1002/chem.201805398	journal	February 2019
Nuclear Magnetic Resonance Shift in Metals Knight, W. D. Physical Review, Vol. 76, Issue 8 https://doi.org/10.1103/PhysRev.76.1259.2	journal	October 1949
Formation and Characterization of Hydrogen Boride Sheets Derived from MgB ₂ by Cation Exchange Nishino, Hiroaki; Fujita, Takeshi; Cuong, Nguyen Thanh Journal of the American Chemical Society, Vol. 139, Issue 39 https://doi.org/10.1021/jacs.7b06153	journal	September 2017
Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure Davies, Daniel W.; Butler, Keith T.; Skelton, Jonathan M. Chemical Science, Vol. 9, Issue 4 https://doi.org/10.1039/C7SC03961A	journal	January 2018
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Multi-Step Topochemical Pathway to Metastable Mo ₂ AlB ₂ and Related Two-Dimensional Nanosheet Heterostructures Alameda, Lucas T.; Lord, Robert W.; Barr, Jordan A. Journal of the American Chemical Society, Vol. 141, Issue 27 https://doi.org/10.1021/jacs.9b04726	journal	June 2019
Enhancement of the superconducting transition temperature of FeSe by intercalation of a molecular spacer layer Burrard-Lucas, Matthew; Free, David G.; Sedlmaier, Stefan J. Nature Materials, Vol. 12, Issue 1 https://doi.org/10.1038/nmat3464	journal	October 2012
High-Throughput Machine-Learning-Driven Synthesis of Full-Heusler Compounds Oliynyk, Anton O.; Antono, Erin; Sparks, Taylor D. Chemistry of Materials, Vol. 28, Issue 20 https://doi.org/10.1021/acs.chemmater.6b02724	journal	October 2016
The 2019 materials by design roadmap Alberi, Kirstin; Nardelli, Marco Buongiorno; Zakutayev, Andriy Journal of Physics D: Applied Physics, Vol. 52, Issue 1 https://doi.org/10.1088/1361-6463/aad926	journal	October 2018
Superconductivity and crystal structure of a new class of ternary platinum borides Shelton, R. N. Journal of the Less Common Metals, Vol. 62 https://doi.org/10.1016/0022-5088(78)90031-0	journal	November 1978
New two-dimensional transition metal borides for Li ion batteries and electrocatalysis Guo, Zhonglu; Zhou, Jian; Sun, Zhimei Journal of Materials Chemistry A, Vol. 5, Issue 45 https://doi.org/10.1039/C7TA08665B	journal	January 2017
Superconductor-in-an-Hour: Spark Plasma Synthesis of Co- and Ni-Doped BaFe ₂ As ₂ Zaikina, Julia V.; Kwong, Ming Yin; Baccam, Brandon Chemistry of Materials, Vol. 30, Issue 24 https://doi.org/10.1021/acs.chemmater.8b04039	journal	November 2018
Hydride Synthesis and Thermoelectric Properties of Type-I Clathrate K ₈ E ₈ Ge ₃₈ (E = Al, Ga, In) Perez, Christopher J.; Bates, Victor J.; Kauzlarich, Susan M. Inorganic Chemistry, Vol. 58, Issue 2 https://doi.org/10.1021/acs.inorgchem.8b02977	journal	December 2018
Improved grid-based algorithm for Bader charge allocation Sanville, Edward; Kenny, Steven D.; Smith, Roger Journal of Computational Chemistry, Vol. 28, Issue 5 https://doi.org/10.1002/jcc.20575	journal	January 2007
FOX , `free objects for crystallography': a modular approach to ab initio structure determination from powder diffraction Favre-Nicolin, Vincent; Černý, Radovan Journal of Applied Crystallography, Vol. 35, Issue 6 https://doi.org/10.1107/S0021889802015236	journal	November 2002
Machine-learning-assisted materials discovery using failed experiments Raccuglia, Paul; Elbert, Katherine C.; Adler, Philip D. F. Nature, Vol. 533, Issue 7601 https://doi.org/10.1038/nature17439	journal	May 2016
The ternary alkali metal platinum borides LiPt3B, NaPt3B1+x and Na3Pt9B5 — new structure variants of the CeCo3B2 type Mirgel, Ralf; Jung, Walter Journal of the Less Common Metals, Vol. 144, Issue 1 https://doi.org/10.1016/0022-5088(88)90352-9	journal	November 1988
Ultrahigh-pressure phases of H $_{2}$ O ice predicted using an adaptive genetic algorithm Ji, Min; Umemoto, Koichiro; Wang, Cai-Zhuang Physical Review B, Vol. 84, Issue 22 https://doi.org/10.1103/PhysRevB.84.220105	journal	December 2011
LixCoO2 (0<x<-1): A new cathode material for batteries of high energy density Mizushima, K.; Jones, P. C.; Wiseman, P. J. Materials Research Bulletin, Vol. 15, Issue 6 https://doi.org/10.1016/0025-5408(80)90012-4	journal	June 1980
Predicting crystal structure by merging data mining with quantum mechanics Fischer, Christopher C.; Tibbetts, Kevin J.; Morgan, Dane Nature Materials, Vol. 5, Issue 8 https://doi.org/10.1038/nmat1691	journal	July 2006

Similar Records

Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs

Journal Article · Thu Sep 26 00:00:00 EDT 2019 · Angewandte Chemie (International Edition) · OSTI ID:1566908

Gvozdetskyi, Volodymyr; Bhaskar, Gourab; Batuk, Maria; +11 more

Topochemical Deintercalation of Li from Layered LiNiB: toward 2D MBene

Journal Article · Mon Mar 15 00:00:00 EDT 2021 · Journal of the American Chemical Society · OSTI ID:1566908

Bhaskar, Gourab; Gvozdetskyi, Volodymyr; Batuk, Maria; +15 more

Lithium nickel borides: evolution of [NiB] layers driven by Li pressure

Journal Article · Tue Apr 06 00:00:00 EDT 2021 · Inorganic Chemistry Frontiers (Online) · OSTI ID:1566908

Gvozdetskyi, Volodymyr; Sun, Yang; Zhao, Xin; +10 more

Title: Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs

Citation Formats

References (50)

Similar Records

Related Subjects