International Scholarly Research Notices

Research Article

Estimating Free Energies of Formation of Titanate ( M 𝟐 T i 𝟐 O πŸ• ) and Zirconate ( M 𝟐 Z r 𝟐 O πŸ• ) Pyrochlore Phases of Trivalent Lanthanides and Actinides

Table 1

Summary of regression analysis: Gibbs free energies of formation of bulk solids of trivalent lanthanides and actinides.
Structure family π‘Ž M v X 𝑏 M v X , kJ/mol 𝛽 M v X , kJ/mol nm 𝑅 2
Carbonate0.2780βˆ’3325.75197.240.96
Hydroxide0.1590βˆ’1474.09791.700.99
Oxide0.2710βˆ’1984.75197.241.00
Sulfate0.3470βˆ’842.9526.320.93
Ti perovskite0.2742βˆ’4620.002.801.00
Zr perovskite0.2742βˆ’5129.002.801.00
Ti pyrochlore0.0840βˆ’3640.0082.301.00
Zr pyrochlore0.0830βˆ’3920.0083.181.00
The correlation coefficients are from Ξ” 𝐺 0 𝑓 , M v X βˆ’ 𝛽 M v X π‘Ÿ M 3 + = π‘Ž M v X Ξ” 𝐺 0 𝑛 , M 3 + + 𝑏 M v X . All calculations are at 25Β°C and 1 bar.