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Title: Atomic structure and electrochemical potential of Li[sub 1+x]V[sub 3]O[sub 8]

Abstract

The atomic configurations and total energies of both monoclinic phases of Li[sub 1+x]V[sub 3]O[sub 8], a candidate electrode material in rechargeable Li batteries, are calculated as a function of [ital x] within local-density-functional theory, using the plane-wave pseudopotential method. The predicted structures at the most standard compositions, 1+x=1.2 and 1+x=4, agree closely with x-ray-diffraction measurements of atomic structure. As Li is inserted into the low-Li compound, Li(2) is half filled and then S[sub t](3) is half filled, where the Li sites are labeled as in de Picciotto [ital et al.] This is followed by the onset of a two-phase region. Calculations of the electrochemical potential as a function of lithiation are in excellent overall agreement with experiment. thinsp [copyright] [ital 1999] [ital The American Physical Society]

Authors:
;  [1];  [2]
  1. (Chemical Technology Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States))
  2. (Condensed Matter Physics Division, Lawrence Livermore National Laboratory, University of California, Livermore, California 94551 (United States))
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL
OSTI Identifier:
6193967
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter
Additional Journal Information:
Journal Volume: 60:9; Journal ID: ISSN 0163-1829
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 74 ATOMIC AND MOLECULAR PHYSICS; CRYSTAL STRUCTURE; ELECTRIC POTENTIAL; ELECTROCHEMICAL CELLS; ELECTROCHEMISTRY; ELECTRODES; FUNCTIONAL ANALYSIS; LITHIUM COMPOUNDS; LITHIUM OXIDES; VANADIUM OXIDES; X-RAY DIFFRACTION; ALKALI METAL COMPOUNDS; CHALCOGENIDES; CHEMISTRY; COHERENT SCATTERING; DIFFRACTION; MATHEMATICS; OXIDES; OXYGEN COMPOUNDS; SCATTERING; TRANSITION ELEMENT COMPOUNDS; VANADIUM COMPOUNDS; 360204* - Ceramics, Cermets, & Refractories- Physical Properties; 664100 - Theory of Electronic Structure of Atoms & Molecules- (1992-)

Citation Formats

Benedek, R., Thackeray, M.M., and Yang, L.H. Atomic structure and electrochemical potential of Li[sub 1+x]V[sub 3]O[sub 8]. United States: N. p., 1999. Web. doi:10.1103/PhysRevB.60.6335.
Benedek, R., Thackeray, M.M., & Yang, L.H. Atomic structure and electrochemical potential of Li[sub 1+x]V[sub 3]O[sub 8]. United States. doi:10.1103/PhysRevB.60.6335.
Benedek, R., Thackeray, M.M., and Yang, L.H. Wed . "Atomic structure and electrochemical potential of Li[sub 1+x]V[sub 3]O[sub 8]". United States. doi:10.1103/PhysRevB.60.6335.
@article{osti_6193967,
title = {Atomic structure and electrochemical potential of Li[sub 1+x]V[sub 3]O[sub 8]},
author = {Benedek, R. and Thackeray, M.M. and Yang, L.H.},
abstractNote = {The atomic configurations and total energies of both monoclinic phases of Li[sub 1+x]V[sub 3]O[sub 8], a candidate electrode material in rechargeable Li batteries, are calculated as a function of [ital x] within local-density-functional theory, using the plane-wave pseudopotential method. The predicted structures at the most standard compositions, 1+x=1.2 and 1+x=4, agree closely with x-ray-diffraction measurements of atomic structure. As Li is inserted into the low-Li compound, Li(2) is half filled and then S[sub t](3) is half filled, where the Li sites are labeled as in de Picciotto [ital et al.] This is followed by the onset of a two-phase region. Calculations of the electrochemical potential as a function of lithiation are in excellent overall agreement with experiment. thinsp [copyright] [ital 1999] [ital The American Physical Society]},
doi = {10.1103/PhysRevB.60.6335},
journal = {Physical Review, B: Condensed Matter},
issn = {0163-1829},
number = ,
volume = 60:9,
place = {United States},
year = {1999},
month = {9}
}