skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Authors:
ORCiD logo [1];  [1]; ORCiD logo [2];  [3];  [4];  [5];  [5];  [6];  [7];  [5];  [3];  [8];  [2]; ORCiD logo [1]
  1. Department of ChemistryIowa State University Ames IA 50011 USA
  2. EMATDepartment of PhysicsUniversity of Antwerp Antwerp 2020 Belgium
  3. Ames Laboratory, US DOEIowa State University Ames IA 50011 USA
  4. Department of PhysicsUniversity of Science and Technology of China Hefei 230026 China
  5. Department of ChemistryIowa State University Ames IA 50011 USA, Ames Laboratory, US DOEIowa State University Ames IA 50011 USA
  6. Ames Laboratory, US DOEIowa State University Ames IA 50011 USA, CCNHUniversidade Federal do ABC (UFABC) Santo André SP 09210-580 Brazil
  7. Ames Laboratory, US DOEIowa State University Ames IA 50011 USA, Department of Physics and AstronomyIowa State University Ames IA 50011 USA
  8. Ames Laboratory, US DOEIowa State University Ames IA 50011 USA, Department of PhysicsUniversity of Science and Technology of China Hefei 230026 China, Department of Physics and AstronomyIowa State University Ames IA 50011 USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1566908
Grant/Contract Number:  
AC02-07CH11358; AC02-06CH11357
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. 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, and Zaikina, Julia V. Wed . "Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs". Germany. doi: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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1002/ange.201907499

Save / Share:

Works referenced in this record:

Exploring the Structural Complexity of Intermetallic Compounds by an Adaptive Genetic Algorithm
journal, January 2014


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
  • DOI: 10.1039/b913320h

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
  • DOI: 10.1021/jacs.8b03913

Boron: Elementary Challenge for Experimenters and Theoreticians
journal, November 2009

  • Albert, Barbara; Hillebrecht, Harald
  • Angewandte Chemie International Edition, Vol. 48, Issue 46
  • DOI: 10.1002/anie.200903246

Monolayer Zr2B2: A promising two-dimensional anode material for Li-ion batteries
journal, June 2019


Die Kristallstrukturen von Li3Ni20B6 und Li~3Ni16B~8
journal, January 1980


Ein Konzept zur Syntheseplanung in der Festkörperchemie
journal, October 2002


A grid-based Bader analysis algorithm without lattice bias
journal, January 2009


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
  • DOI: 10.1038/nchem.2207

Rediscovering the Crystal Chemistry of Borides
journal, March 2017

  • Akopov, Georgiy; Yeung, Michael T.; Kaner, Richard B.
  • Advanced Materials, Vol. 29, Issue 21
  • DOI: 10.1002/adma.201604506

Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB
journal, May 2019


Tern�re Phasen im System Lithium-Nickel-Bor
journal, May 1976


“Design” in Chemical Synthesis—An Illusion?
journal, May 2006

  • Jansen, Martin; Schön, J. Christian
  • Angewandte Chemie International Edition, Vol. 45, Issue 21
  • DOI: 10.1002/anie.200504510

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
  • DOI: 10.1002/ange.201611756

Rapid Phase Screening via Hydride Route: A Discovery of K 8– x Zn 18+3 x Sb 16
journal, November 2018


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
  • DOI: 10.1039/C9CP00012G

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
  • DOI: 10.1039/C7NH00197E

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
  • DOI: 10.1021/ja509907r

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
  • DOI: 10.1002/zaac.200400479

Bor - elementare Herausforderung für Experimentatoren und Theoretiker
journal, November 2009


An adaptive genetic algorithm for crystal structure prediction
journal, December 2013


A Concept for Synthesis Planning in Solid-State Chemistry
journal, October 2002


Tuning Thermoelectric Properties of Type I Clathrate K 8– x Ba x Al 8+ x Si 38– x through Barium Substitution
journal, April 2016


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
  • DOI: 10.1021/jacs.8b04705

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
  • DOI: 10.1002/anie.201611756

“Design” in der chemischen Synthese – eine Fiktion?
journal, May 2006


Guidelines for Synthesis and Processing of Two-Dimensional Titanium Carbide (Ti 3 C 2 T x MXene)
journal, September 2017


Conceptual Inorganic Materials Discovery - A Road Map
journal, April 2015


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
  • DOI: 10.1002/adma.201102306

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
  • DOI: 10.1002/chem.201805398

Nuclear Magnetic Resonance Shift in Metals
journal, October 1949


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
  • DOI: 10.1021/jacs.7b06153

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
  • DOI: 10.1039/C7SC03961A

First principles phonon calculations in materials science
journal, November 2015


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
  • DOI: 10.1021/jacs.9b04726

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
  • DOI: 10.1038/nmat3464

High-Throughput Machine-Learning-Driven Synthesis of Full-Heusler Compounds
journal, October 2016


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
  • DOI: 10.1088/1361-6463/aad926

Superconductivity and crystal structure of a new class of ternary platinum borides
journal, November 1978


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
  • DOI: 10.1039/C7TA08665B

Superconductor-in-an-Hour: Spark Plasma Synthesis of Co- and Ni-Doped BaFe 2 As 2
journal, November 2018


Hydride Synthesis and Thermoelectric Properties of Type-I Clathrate K 8 E 8 Ge 38 (E = Al, Ga, In)
journal, December 2018


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
  • DOI: 10.1002/jcc.20575

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
  • DOI: 10.1107/S0021889802015236

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
  • DOI: 10.1038/nature17439

The ternary alkali metal platinum borides LiPt3B, NaPt3B1+x and Na3Pt9B5 — new structure variants of the CeCo3B2 type
journal, November 1988


Ultrahigh-pressure phases of H 2 O ice predicted using an adaptive genetic algorithm
journal, December 2011


LixCoO2 (0<x<-1): A new cathode material for batteries of high energy density
journal, June 1980


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
  • DOI: 10.1038/nmat1691