Lithium cobalt oxide (LiCoO2 or LCO), CAS number 12190-79-3, is a benchmark battery material that replaces lithium metal as cathode for greater stability and capacity. This high performance LCO cathode material dominates in computer, communication, and consumer electronics-based lithium-ion batteries (LIBs) with the merits of easy procession, unprecedented volumetric and gravimetric energy density, and high operation potential.

LiCoO2 possesses a high theoretical specific capacity (274 mAh/g) and high discharge voltage (~4.2 V vs Li/Li). However, when half of the Li are removed roughly at 4.0 − 4.2 V, it causes an abrupt change in configurational entropy (ΔS) and leads to structural instability. Consequently, commercial LiCoO++2 exhibits a maximum capacity of only ~165 mAh/g.

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Crystal Structure

The crystal structure of LiCoO2 consists of cobalt atoms that are in the trivalent oxidation state (Co3+), sandwiched between two layers of oxygen atoms. Parallel layers of monovalent lithium cations (Li) lie between extended anionic sheets of cobalt and oxygen atoms.+

Lithium cobalt oxide (LiCoO2) layered structure, CAS 12190-79-3-1