On the origin of the monoclinic distortion in LixNiO2

被引:14
作者
de Dompablo, MEAY [1 ]
Ceder, G [1 ]
机构
[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
关键词
D O I
10.1021/cm020239
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Using first-principles calculation and thermally equilibrated Li-vacancy configurations, we have calculated the monoclinicity, a(m)/b(m) as a function of lithium content in LixNiO2. In agreement with experimental data, maxima in a(m)/b(m) are predicted around Li0.75NiO2 and Li0.4NiO2. We explain the monoclinicity maxima at Li0.75NiO2 in terms of a Jahn-Teller distortion assisted by the presence of lithium-vacancy ordering. The subsequent removal of lithium causes a decrease in the number of Ni3+ ions and therefore in the monoclinicity. However, the strong lithium-vacancy ordering at Li0.4NiO2 enables new maxima of monoclinicity despite the low Ni3+ content.
引用
收藏
页码:63 / 67
页数:5
相关论文
共 27 条
  • [1] Reversibility of LiNiO2 cathode
    Arai, H
    Okada, S
    Sakurai, Y
    Yamaki, J
    [J]. SOLID STATE IONICS, 1997, 95 (3-4) : 275 - 282
  • [2] CHARACTERIZATION AND CATHODE PERFORMANCE OF LI-1-XNI1+XO2 PREPARED WITH THE EXCESS LITHIUM METHOD
    ARAI, H
    OKADA, S
    OHTSUKA, H
    ICHIMURA, M
    YAMAKI, J
    [J]. SOLID STATE IONICS, 1995, 80 (3-4) : 261 - 269
  • [3] Synthesis of layered LiMnO2 as an electrode for rechargeable lithium batteries
    Armstrong, AR
    Bruce, PG
    [J]. NATURE, 1996, 381 (6582) : 499 - 500
  • [4] Electrochemical investigation of the Li insertion-extraction reaction as a function of lithium deficiency in Li1-xNi1+xO2
    Bianchi, V
    Bach, S
    Belhomme, C
    Farcy, J
    Pereira-Ramos, JP
    Caurant, D
    Baffier, N
    Willmann, P
    [J]. ELECTROCHIMICA ACTA, 2001, 46 (07) : 999 - 1011
  • [5] NiO2 obtained by electrochemical lithium deintercalation from lithium nickelate:: Structural modifications
    Croguennec, L
    Pouillerie, C
    Delmas, C
    [J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2000, 147 (04) : 1314 - 1321
  • [6] de Dompablo MEAY, 2002, PHYS REV B, V66, DOI 10.1103/PhysRevB.66.064112
  • [7] DEDOMPABLO AY, 2001, PHYS REV B, V63
  • [8] Lithium batteries:: a new tool in solid state chemistry
    Delmas, C
    Ménétrier, M
    Croguennec, L
    Levasseur, S
    Pérès, JP
    Pouillerie, C
    Prado, G
    Fournès, L
    Weill, F
    [J]. INTERNATIONAL JOURNAL OF INORGANIC MATERIALS, 1999, 1 (01): : 11 - 19
  • [9] On the behavior of the LixNiO2 system:: an electrochemical and structural overview
    Delmas, C
    Peres, JP
    Rougier, A
    Demourgues, A
    Weill, F
    Chadwick, A
    Broussely, M
    Perton, F
    Biensan, P
    Willmann, P
    [J]. JOURNAL OF POWER SOURCES, 1997, 68 (01) : 120 - 125
  • [10] SOME MAGNETIC AND CRYSTALLOGRAPHIC PROPERTIES OF THE SYSTEM LIX+NI1-2X++NIX+++O
    GOODENOUGH, JB
    WICKHAM, DG
    CROFT, WJ
    [J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1958, 5 (1-2) : 107 - 116