Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs
- Authors:
-
- 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
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1566908
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Angewandte Chemie
- Additional Journal Information:
- Journal Name: Angewandte Chemie Journal Volume: 131 Journal Issue: 44; Journal ID: ISSN 0044-8249
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- Germany
- Language:
- English
Citation Formats
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, and Zaikina, Julia V. Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs. Germany: N. p., 2019.
Web. doi:10.1002/ange.201907499.
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. Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs. Germany. https://doi.org/10.1002/ange.201907499
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, and Zaikina, Julia V. Thu .
"Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs". Germany. https://doi.org/10.1002/ange.201907499.
@article{osti_1566908,
title = {Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs},
author = {Gvozdetskyi, Volodymyr and Bhaskar, Gourab and Batuk, Maria and Zhao, Xin and Wang, Renhai and Carnahan, Scott L. and Hanrahan, Michael P. and Ribeiro, Raquel A. and Canfield, Paul C. and Rossini, Aaron J. and Wang, Cai‐Zhuang and Ho, Kai‐Ming and Hadermann, Joke and Zaikina, Julia V.},
abstractNote = {},
doi = {10.1002/ange.201907499},
journal = {Angewandte Chemie},
number = 44,
volume = 131,
place = {Germany},
year = {2019},
month = {9}
}
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Works referenced in this record:
Exploring the Structural Complexity of Intermetallic Compounds by an Adaptive Genetic Algorithm
journal, January 2014
- Zhao, X.; Nguyen, M. C.; Zhang, W. Y.
- Physical Review Letters, Vol. 112, Issue 4
A versatile low temperature synthetic route to Zintl phase precursors: Na4Si4, Na4Ge4 and K4Ge4 as examples
journal, January 2009
- Ma, Xuchu; Xu, Fen; Atkins, Tonya M.
- Dalton Transactions, Vol. 0, Issue 46, p. 10250-10255
Crystal Structure Prediction via Deep Learning
journal, June 2018
- Ryan, Kevin; Lengyel, Jeff; Shatruk, Michael
- Journal of the American Chemical Society, Vol. 140, Issue 32
Boron: Elementary Challenge for Experimenters and Theoreticians
journal, November 2009
- Albert, Barbara; Hillebrecht, Harald
- Angewandte Chemie International Edition, Vol. 48, Issue 46
Monolayer Zr2B2: A promising two-dimensional anode material for Li-ion batteries
journal, June 2019
- Yuan, Guanghui; Bo, Tao; Qi, Xiang
- Applied Surface Science, Vol. 480
Die Kristallstrukturen von Li3Ni20B6 und Li~3Ni16B~8
journal, January 1980
- Jung, Walter
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 151, Issue 1-2
Ein Konzept zur Syntheseplanung in der Festkörperchemie
journal, October 2002
- Jansen, Martin
- Angewandte Chemie, Vol. 114, Issue 20
A grid-based Bader analysis algorithm without lattice bias
journal, January 2009
- Tang, W.; Sanville, E.; Henkelman, G.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 8
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds
journal, March 2015
- Gautier, Romain; Zhang, Xiuwen; Hu, Linhua
- Nature Chemistry, Vol. 7, Issue 4
Rediscovering the Crystal Chemistry of Borides
journal, March 2017
- Akopov, Georgiy; Yeung, Michael T.; Kaner, Richard B.
- Advanced Materials, Vol. 29, Issue 21
Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB
journal, May 2019
- Wang, Junjie; Ye, Tian-Nan; Gong, Yutong
- Nature Communications, Vol. 10, Issue 1
Tern�re Phasen im System Lithium-Nickel-Bor
journal, May 1976
- Jung, W.
- Die Naturwissenschaften, Vol. 63, Issue 5
“Design” in Chemical Synthesis—An Illusion?
journal, May 2006
- Jansen, Martin; Schön, J. Christian
- Angewandte Chemie International Edition, Vol. 45, Issue 21
Boron-Dependency of Molybdenum Boride Electrocatalysts for the Hydrogen Evolution Reaction
journal, April 2017
- Park, Hyounmyung; Encinas, Andrew; Scheifers, Jan P.
- Angewandte Chemie, Vol. 129, Issue 20
Rapid Phase Screening via Hydride Route: A Discovery of K 8– x Zn 18+3 x Sb 16
journal, November 2018
- Cox, Tori; Gvozdetskyi, Volodymyr; Owens-Baird, Bryan
- Chemistry of Materials, Vol. 30, Issue 23
Tetragonal and trigonal Mo 2 B 2 monolayers: two new low-dimensional materials for Li-ion and Na-ion batteries
journal, January 2019
- Bo, Tao; Liu, Peng-Fei; Zhang, Junrong
- Physical Chemistry Chemical Physics, Vol. 21, Issue 9
MBene (MnB): a new type of 2D metallic ferromagnet with high Curie temperature
journal, January 2018
- Jiang, Zhou; Wang, Peng; Jiang, Xue
- Nanoscale Horizons, Vol. 3, Issue 3
Facile Synthesis of Ba 1– x K x Fe 2 As 2 Superconductors via Hydride Route
journal, November 2014
- Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.
- Journal of the American Chemical Society, Vol. 136, Issue 48
Mg1?xRhB - a New Boridometallide with 2D Polyanion
journal, May 2005
- Alekseeva, A. M.; Abakumov, A. M.; Leithe-Jasper, A.
- Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 631, Issue 6-7
Bor - elementare Herausforderung für Experimentatoren und Theoretiker
journal, November 2009
- Albert, Barbara; Hillebrecht, Harald
- Angewandte Chemie, Vol. 121, Issue 46
An adaptive genetic algorithm for crystal structure prediction
journal, December 2013
- Wu, S. Q.; Ji, M.; Wang, C. Z.
- Journal of Physics: Condensed Matter, Vol. 26, Issue 3
A Concept for Synthesis Planning in Solid-State Chemistry
journal, October 2002
- Jansen, Martin
- Angewandte Chemie International Edition, Vol. 41, Issue 20
Darstellung und Kristallstruktur von MgNi2,5B3 und Li1,2Ni2,5B2 / Preparation and Crystal Structure of MgNi2,5B2 and Li1,2Ni2,5B2
journal, December 1977
- Jung, Walter
- Zeitschrift für Naturforschung B, Vol. 32, Issue 12
Tuning Thermoelectric Properties of Type I Clathrate K 8– x Ba x Al 8+ x Si 38– x through Barium Substitution
journal, April 2016
- Sui, Fan; Kauzlarich, Susan M.
- Chemistry of Materials, Vol. 28, Issue 9
Topochemical Deintercalation of Al from MoAlB: Stepwise Etching Pathway, Layered Intergrowth Structures, and Two-Dimensional MBene
journal, June 2018
- Alameda, Lucas T.; Moradifar, Parivash; Metzger, Zachary P.
- Journal of the American Chemical Society, Vol. 140, Issue 28
Boron-Dependency of Molybdenum Boride Electrocatalysts for the Hydrogen Evolution Reaction
journal, April 2017
- Park, Hyounmyung; Encinas, Andrew; Scheifers, Jan P.
- Angewandte Chemie International Edition, Vol. 56, Issue 20
“Design” in der chemischen Synthese – eine Fiktion?
journal, May 2006
- Jansen, Martin; Schön, J. Christian
- Angewandte Chemie, Vol. 118, Issue 21
Guidelines for Synthesis and Processing of Two-Dimensional Titanium Carbide (Ti 3 C 2 T x MXene)
journal, September 2017
- Alhabeb, Mohamed; Maleski, Kathleen; Anasori, Babak
- Chemistry of Materials, Vol. 29, Issue 18
Conceptual Inorganic Materials Discovery - A Road Map
journal, April 2015
- Jansen, Martin
- Advanced Materials, Vol. 27, Issue 21
Two-Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2
journal, August 2011
- Naguib, Michael; Kurtoglu, Murat; Presser, Volker
- Advanced Materials, Vol. 23, Issue 37, p. 4248-4253
A Hydride Route to Ternary Alkali Metal Borides: A Case Study of Lithium Nickel Borides
journal, February 2019
- Gvozdetskyi, Volodymyr; Hanrahan, Michael P.; Ribeiro, Raquel A.
- Chemistry – A European Journal, Vol. 25, Issue 16
Nuclear Magnetic Resonance Shift in Metals
journal, October 1949
- Knight, W. D.
- Physical Review, Vol. 76, Issue 8
Formation and Characterization of Hydrogen Boride Sheets Derived from MgB 2 by Cation Exchange
journal, September 2017
- Nishino, Hiroaki; Fujita, Takeshi; Cuong, Nguyen Thanh
- Journal of the American Chemical Society, Vol. 139, Issue 39
Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure
journal, January 2018
- Davies, Daniel W.; Butler, Keith T.; Skelton, Jonathan M.
- Chemical Science, Vol. 9, Issue 4
First principles phonon calculations in materials science
journal, November 2015
- Togo, Atsushi; Tanaka, Isao
- Scripta Materialia, Vol. 108
Multi-Step Topochemical Pathway to Metastable Mo 2 AlB 2 and Related Two-Dimensional Nanosheet Heterostructures
journal, June 2019
- Alameda, Lucas T.; Lord, Robert W.; Barr, Jordan A.
- Journal of the American Chemical Society, Vol. 141, Issue 27
Enhancement of the superconducting transition temperature of FeSe by intercalation of a molecular spacer layer
journal, October 2012
- Burrard-Lucas, Matthew; Free, David G.; Sedlmaier, Stefan J.
- Nature Materials, Vol. 12, Issue 1
High-Throughput Machine-Learning-Driven Synthesis of Full-Heusler Compounds
journal, October 2016
- Oliynyk, Anton O.; Antono, Erin; Sparks, Taylor D.
- Chemistry of Materials, Vol. 28, Issue 20
The 2019 materials by design roadmap
journal, October 2018
- Alberi, Kirstin; Nardelli, Marco Buongiorno; Zakutayev, Andriy
- Journal of Physics D: Applied Physics, Vol. 52, Issue 1
Superconductivity and crystal structure of a new class of ternary platinum borides
journal, November 1978
- Shelton, R. N.
- Journal of the Less Common Metals, Vol. 62
New two-dimensional transition metal borides for Li ion batteries and electrocatalysis
journal, January 2017
- Guo, Zhonglu; Zhou, Jian; Sun, Zhimei
- Journal of Materials Chemistry A, Vol. 5, Issue 45
Superconductor-in-an-Hour: Spark Plasma Synthesis of Co- and Ni-Doped BaFe 2 As 2
journal, November 2018
- Zaikina, Julia V.; Kwong, Ming Yin; Baccam, Brandon
- Chemistry of Materials, Vol. 30, Issue 24
Hydride Synthesis and Thermoelectric Properties of Type-I Clathrate K 8 E 8 Ge 38 (E = Al, Ga, In)
journal, December 2018
- Perez, Christopher J.; Bates, Victor J.; Kauzlarich, Susan M.
- Inorganic Chemistry, Vol. 58, Issue 2
Improved grid-based algorithm for Bader charge allocation
journal, January 2007
- Sanville, Edward; Kenny, Steven D.; Smith, Roger
- Journal of Computational Chemistry, Vol. 28, Issue 5
FOX , `free objects for crystallography': a modular approach to ab initio structure determination from powder diffraction
journal, November 2002
- Favre-Nicolin, Vincent; Černý, Radovan
- Journal of Applied Crystallography, Vol. 35, Issue 6
Machine-learning-assisted materials discovery using failed experiments
journal, May 2016
- Raccuglia, Paul; Elbert, Katherine C.; Adler, Philip D. F.
- Nature, Vol. 533, Issue 7601
The ternary alkali metal platinum borides LiPt3B, NaPt3B1+x and Na3Pt9B5 — new structure variants of the CeCo3B2 type
journal, November 1988
- Mirgel, Ralf; Jung, Walter
- Journal of the Less Common Metals, Vol. 144, Issue 1
Ultrahigh-pressure phases of H O ice predicted using an adaptive genetic algorithm
journal, December 2011
- Ji, Min; Umemoto, Koichiro; Wang, Cai-Zhuang
- Physical Review B, Vol. 84, Issue 22
LixCoO2 (0<x<-1): A new cathode material for batteries of high energy density
journal, June 1980
- Mizushima, K.; Jones, P. C.; Wiseman, P. J.
- Materials Research Bulletin, Vol. 15, Issue 6
Predicting crystal structure by merging data mining with quantum mechanics
journal, July 2006
- Fischer, Christopher C.; Tibbetts, Kevin J.; Morgan, Dane
- Nature Materials, Vol. 5, Issue 8