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Title: Relative stability of normal vs. inverse spinel for 3d transition metal oxides as lithium intercalation cathodes

Authors:
;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1382012
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 15; Journal Issue: 17; Related Information: CEES partners with Argonne National Laboratory (lead); University of Illinois, Urbana-Champaign; Northwest University; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
energy storage (including batteries and capacitors), charge transport, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Bhattacharya, Jishnu, and Wolverton, C. Relative stability of normal vs. inverse spinel for 3d transition metal oxides as lithium intercalation cathodes. United States: N. p., 2013. Web. doi:10.1039/C3CP50910A.
Bhattacharya, Jishnu, & Wolverton, C. Relative stability of normal vs. inverse spinel for 3d transition metal oxides as lithium intercalation cathodes. United States. doi:10.1039/C3CP50910A.
Bhattacharya, Jishnu, and Wolverton, C. Tue . "Relative stability of normal vs. inverse spinel for 3d transition metal oxides as lithium intercalation cathodes". United States. doi:10.1039/C3CP50910A.
@article{osti_1382012,
title = {Relative stability of normal vs. inverse spinel for 3d transition metal oxides as lithium intercalation cathodes},
author = {Bhattacharya, Jishnu and Wolverton, C.},
abstractNote = {},
doi = {10.1039/C3CP50910A},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 17,
volume = 15,
place = {United States},
year = {2013},
month = {1}
}

Works referenced in this record:

Spinel electrodes for lithium batteries — A review
journal, August 1987


Charge self-regulation upon changing the oxidation state of transition metals in insulators
journal, June 2008

  • Raebiger, Hannes; Lany, Stephan; Zunger, Alex
  • Nature, Vol. 453, Issue 7196
  • DOI: 10.1038/nature07009

Lithium diffusion mechanisms in layered intercalation compounds
journal, July 2001


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Structure of Spinel
journal, December 1999


Electrochemical properties of spinel Li x CoO 2 : A first-principles investigation
journal, January 1999


Lithium Batteries and Cathode Materials
journal, October 2004

  • Whittingham, M. Stanley
  • Chemical Reviews, Vol. 104, Issue 10, p. 4271-4302
  • DOI: 10.1021/cr020731c

Cation and vacancy ordering in Li x CoO 2
journal, January 1998


Projector augmented-wave method
journal, December 1994


Controlled Nanoparticle Metal Phosphates (Metal = Al , Fe, Ce, and Sr) Coatings on LiCoO2 Cathode Materials
journal, January 2005

  • Kim, Jisuk; Noh, Mijung; Cho, Jaephil
  • Journal of The Electrochemical Society, Vol. 152, Issue 6, p. A1142-A1148
  • DOI: 10.1149/1.1896526

Electronic properties of random alloys: Special quasirandom structures
journal, November 1990


First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon
journal, August 2012

  • Chan, Maria K. Y.; Wolverton, C.; Greeley, Jeffrey P.
  • Journal of the American Chemical Society, Vol. 134, Issue 35
  • DOI: 10.1021/ja301766z

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976


The crystal structures of Ti2O3, a semiconductor, and (Ti0.900V0.100)2O3, a semimetal
journal, March 1974


High-Throughput Computational Screening of New Li-Ion Battery Anode Materials
journal, September 2012

  • Kirklin, Scott; Meredig, Bryce; Wolverton, Chris
  • Advanced Energy Materials, Vol. 3, Issue 2
  • DOI: 10.1002/aenm.201200593

Neutronographische Bestimmung der Kristallstrukturparameter von Dy2O3, Tm2O3 und α -Mn2O3
journal, January 1963


X-Ray Determination of Electron-Density Distributions in Oxides, MgO, MnO, CoO, and NiO, and Atomic Scattering Factors of their Constituent Atoms
journal, January 1979

  • Sasaki, Satoshi; Fujino, Kiyoshi; TakÉUchi, Yoshio
  • Proceedings of the Japan Academy. Ser. B: Physical and Biological Sciences, Vol. 55, Issue 2
  • DOI: 10.2183/pjab.55.43

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Phase transformations and volume changes in spinel LixMn2O4
journal, November 2000


First-principles prediction of redox potentials in transition-metal compounds with LDA + U
journal, December 2004


VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011


Generalized cluster description of multicomponent systems
journal, November 1984

  • Sanchez, J. M.; Ducastelle, F.; Gratias, D.
  • Physica A: Statistical Mechanics and its Applications, Vol. 128, Issue 1-2
  • DOI: 10.1016/0378-4371(84)90096-7

First-Principles Evidence for Stage Ordering in Li[sub x]CoO[sub 2]
journal, January 1998

  • Van der Ven, Anton
  • Journal of The Electrochemical Society, Vol. 145, Issue 6
  • DOI: 10.1149/1.1838610

Synthesis and Electrochemical Properties of LiCo[sub 2]O[sub 4] Spinel Cathodes
journal, January 2002

  • Choi, S.; Manthiram, A.
  • Journal of The Electrochemical Society, Vol. 149, Issue 2
  • DOI: 10.1149/1.1431574

Role of surface coating on cathode materials for lithium-ion batteries
journal, January 2010

  • Chen, Zonghai; Qin, Yan; Amine, Khalil
  • Journal of Materials Chemistry, Vol. 20, Issue 36, p. 7606-7612
  • DOI: 10.1039/c0jm00154f

First-principles study of cation distribution in eighteen closed-shell AIIB2IIIO4 and AIVB2IIO4 spinel oxides
journal, January 2001


In Situ Structural and Electrochemical Study of Ni1−xCoxO2 Metastable Oxides Prepared by Soft Chemistry
journal, October 1999

  • Tarascon, J. M.; Vaughan, G.; Chabre, Y.
  • Journal of Solid State Chemistry, Vol. 147, Issue 1
  • DOI: 10.1006/jssc.1999.8465

Prediction of Li Intercalation and Battery Voltages in Layered vs. Cubic Li[sub x]CoO[sub 2]
journal, January 1998

  • Wolverton, C.
  • Journal of The Electrochemical Society, Vol. 145, Issue 7
  • DOI: 10.1149/1.1838653

Lithium insertion/extraction reactions with LiVO2 and LiV2O4
journal, January 1986


First-principles study of magnetism in spinel MnO 2
journal, April 2003


Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
journal, August 2010


Phase diagrams of lithium transition metal oxides: investigations from first principles
journal, September 1999


Factors Influencing the Layered to Spinel-like Phase Transition in Layered Oxide Cathodes
journal, January 2002

  • Choi, S.; Manthiram, A.
  • Journal of The Electrochemical Society, Vol. 149, Issue 9
  • DOI: 10.1149/1.1497171

Rutile-type compounds. V. Refinement of MnO 2 and MgF 2
journal, July 1976

  • Baur, W. H.
  • Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 32, Issue 7
  • DOI: 10.1107/S0567740876007371

Advanced cathode materials for lithium-ion batteries
journal, July 2011

  • Chen, Zonghai; Lee, Dong-Ju; Sun, Yang-Kook
  • MRS Bulletin, Vol. 36, Issue 7
  • DOI: 10.1557/mrs.2011.155

Relationship between non-stoichiometry and physical properties in LiNiO2
journal, May 1995


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Manganese oxides for lithium batteries
journal, January 1997


Phase stability and nondilute Li diffusion in spinel Li 1 + x Ti 2 O 4
journal, March 2010


Li Conductivity in Li[sub x]MPO[sub 4] (M = Mn, Fe, Co, Ni) Olivine Materials
journal, January 2004

  • Morgan, D.; Van der Ven, A.; Ceder, G.
  • Electrochemical and Solid-State Letters, Vol. 7, Issue 2
  • DOI: 10.1149/1.1633511

Surface modifications of electrode materials for lithium ion batteries
journal, February 2006


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Refinement of the structure of anatase at several temperatures*
journal, November 1972


The Spinel Phase of LiMn[sub 2]O[sub 4] as a Cathode in Secondary Lithium Cells
journal, January 1991

  • Tarascon, J. M.
  • Journal of The Electrochemical Society, Vol. 138, Issue 10
  • DOI: 10.1149/1.2085330

Systematics of the spinel structure type
journal, January 1979

  • Hill, Roderick J.; Craig, James R.; Gibbs, G. V.
  • Physics and Chemistry of Minerals, Vol. 4, Issue 4
  • DOI: 10.1007/BF00307535

First-principles study of cation disordering in Mg Al 2 O 4 spinel with cluster expansion and Monte Carlo simulation
journal, March 2006


Lithium insertion into manganese spinels
journal, April 1983

  • Thackeray, M. M.; David, W. I. F.; Bruce, P. G.
  • Materials Research Bulletin, Vol. 18, Issue 4, p. 461-472
  • DOI: 10.1016/0025-5408(83)90138-1

Electrostatic Model of Atomic Ordering in Complex Perovskite Alloys
journal, August 1998


Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
journal, July 1997


Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943

Universal Electrostatic Origin of Cation Ordering in A 2 BO 4 Spinel Oxides
journal, August 2011

  • Stevanović, Vladan; d’Avezac, Mayeul; Zunger, Alex
  • Journal of the American Chemical Society, Vol. 133, Issue 30
  • DOI: 10.1021/ja2034602

AFLOW: An automatic framework for high-throughput materials discovery
journal, June 2012


Cation Arrangement in Spinels
journal, December 1948

  • Verwey, E. J. W.; de Boer, F.; van Santen, J. H.
  • The Journal of Chemical Physics, Vol. 16, Issue 12
  • DOI: 10.1063/1.1746736

Special quasirandom structures
journal, July 1990


Simple Point-Ion Electrostatic Model Explains the Cation Distribution in Spinel Oxides
journal, August 2010


Materials Challenges Facing Electrical Energy Storage
journal, April 2008


LiNiVO[sub 4]: A 4.8 Volt Electrode Material for Lithium Cells
journal, January 1994

  • Fey, George Ting-Kuo
  • Journal of The Electrochemical Society, Vol. 141, Issue 9
  • DOI: 10.1149/1.2055111

Spinel versus layered structures for lithium cobalt oxide synthesised at 400°C
journal, March 1993


Oxidation energies of transition metal oxides within the GGA + U framework
journal, May 2006


Electrical energy storage for transportation—approaching the limits of, and going beyond, lithium-ion batteries
journal, January 2012

  • Thackeray, Michael M.; Wolverton, Christopher; Isaacs, Eric D.
  • Energy & Environmental Science, Vol. 5, Issue 7
  • DOI: 10.1039/c2ee21892e

First-principles study of competing mechanisms of nondilute Li diffusion in spinel Li x TiS 2
journal, April 2011


Ternary LixTiO2 phases from insertion reactions
journal, December 1983


A Refinement of the Structure of VO2.
journal, January 1970


Structure and electrochemistry of the spinel oxides LiTi2O4 and Li43Ti53O4
journal, May 1989


Effect of nano LiFePO4 coating on LiMn1.5Ni0.5O4 5V cathode for lithium ion batteries
journal, April 2012


Physical Properties and Cation Arrangement of Oxides with Spinel Structures I. Cation Arrangement in Spinels
journal, April 1947

  • Verwey, E. J. W.; Heilmann, E. L.
  • The Journal of Chemical Physics, Vol. 15, Issue 4
  • DOI: 10.1063/1.1746464

An X‐Ray Study of the Wüstite (FeO) Solid Solutions
journal, January 1933

  • Jette, Eric R.; Foote, Frank
  • The Journal of Chemical Physics, Vol. 1, Issue 1
  • DOI: 10.1063/1.1749215

The crystal structures of the lithium-inserted metal oxides Li0.5TiO2 anatase, LiTi2O4 spinel, and Li2Ti2O4
journal, June 1984


First-principles theory of ionic diffusion with nondilute carriers
journal, October 2001