Synthesis, electrochemical properties, and phase stability of Li2NiO2 with the Immm structure

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The electrochemical properties and phase stability of the orthorhombic Immm structure of composition Li2NiO2 are studied experimentally and with first principles calculations. The material shows a high specific charge capacity of about 320 mAh/g and discharge capacity of about 240 mAh/g at the first cycle. The experimental results and first principles calculations all indicate that the orthorhombic Immm structure is rather prone to phase transformation to a close-packed layered structure during the electrochemical cycling. The possibility of stabilizing the orthorhombic Immm structure during the electrochemical cycling by partial substitution of Ni is also evaluated. A detailed analysis of the crystal field energy difference between octahedral and square-planar coordinated Ni2+ indicates that crystal field effects may not be large enough to stabilize Ni2+ in a square planar environment when the cost of electron pairing is taken into account. Rather, we attribute the stability of Li2NiO2 in the Immm structure to the more favorable Li arrangement as compared to a possible Li2NiO2 structure with octahedral Ni.
Publisher
AMER CHEMICAL SOC
Issue Date
2004-06
Language
English
Article Type
Article
Keywords

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Citation

CHEMISTRY OF MATERIALS, v.16, no.13, pp.2685 - 2690

ISSN
0897-4756
DOI
10.1021/cm049922h
URI
http://hdl.handle.net/10203/20788
Appears in Collection
MS-Journal Papers(저널논문)
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