4.6 Article

Elusive Co2O3: A Combined Experimental and Theoretical Study

期刊

ACS OMEGA
卷 5, 期 45, 页码 29009-29016

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AMER CHEMICAL SOC
DOI: 10.1021/acsomega.0c03397

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  1. SERB, DST
  2. government of India
  3. Jawaharlal Nehru Centre for Advanced Scientific Research [JNC/S0484]
  4. UGC

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Despite several oxides with trivalent cobalt ions are known, the sesquioxide M2O3 with Co3+ ions remains elusive. Our attempts to prepare Co2O3 have failed. However, 50% of Co3+ ions could be substituted for Ln(3+) ions in Ln(2)O(3) (Ln = Y and Lu) with a cubic bixbyite structure where the Co3+ ions are in the intermediate-spin state. We have therefore examined the structural stability of Co2O3 and the special features of solid solutions (Ln(0.5)Co(0.5))(2)O-3 (Ln = Y and Lu). The experimental results are interpreted in the context of ab initio-based density functional theory, molecular dynamics (AIMD), and crystal orbital Hamiltonian population (COHP) analysis. Our AIMD study signifies that Co2O3 in a corundum structure is not stable. COHP analysis shows that there is instability in Co2O3 structures, whereas Co and O have a predominantly bonding character in the bixbyite structure of the solid solution (Y0.5Co0.5)(2)O-3.

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