Abstract
The chromium-substituted LiCr x Ni1−x O2 oxides were prepared from lithium hydroxide monohydrate (LiOH·H2O), NiO, and Cr2O3. The structure of Li1.5Cr0.5NiO3 phase has been investigated by means of X-ray single crystal and powder diffraction (space group P-3m1, a = 2.9256(1), c = 7.1539(2) A). The relations between Li1.5Cr0.5NiO3 structure, rhombohedral LiNiO2, and NiO are described by a group-subgroup scheme on the basis of Barnighausen formalism. Electronic structures were calculated applying the TB-LMTO-ASA 4.7 program. The maximum of electron localization function (ELF) was obtained around the oxygen atoms. Features of the crystal structure of the trigonal Li1.5Cr0.5NiO3 phase cause lower electrode capacity compared to rhombohedral LiNiO2.
Published Version
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