LiO: enthalpy of formation
4 accepted literature formation-enthalpy value(s) (experimental 2, model 2); experimental median -154.815 kJ/mol-atom (n = 2); Materials Project -159.217 kJ/mol-atom (mp-aaaaabgj); OQMD -156.379 kJ/mol-atom (oqmd-4780).
Systems: Li–O
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -158.155 kJ/mol-atom | Li2O2 | 298.15 | experimental | Calorimetry | Li–O | [1] Chang 2011 cites ref. 28 | Table 4, p. 5, row 7 report | |
| -151.475 kJ/mol-atom | Li2O2 | 298.15 | experimental | Calorimetry | Li–O | [1] Chang 2011 cites ref. 15 | Table 4, p. 5, row 6 report | |
| -161.07 kJ/mol-atom | Li2O2 | 298.15 | model | Calculation | Li–O | [1] Chang 2011 | Table 4, p. 5, row 9 report | |
| -158.155 kJ/mol-atom ± 2.1 | Li2O2 | 298.15 | model | Assessment | Li–O | [1] Chang 2011 cites This | Table 4, p. 5, row 8 report |
Uncertainty budget
Components kept separate, in the value's unit (literature SCHEMA.md, UNCERTAINTY_CALIBRATION.md): effective = max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter). The method floor is the robust between-study scatter of the method class in ORCHID (calibrated) or a documented prior; printed values and printed uncertainties are unchanged.
| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---|---|---|---|---|---|---|---|---|
| -158.155 | kJ/mol-atom | 0.00125 | 3.2 (solution_reaction_calorimetry, calibrated) | 3.2 | ||||
| -151.475 | kJ/mol-atom | 0.0125 | 3.2 (solution_reaction_calorimetry, calibrated) | 3.2 | ||||
| -161.07 | kJ/mol-atom | 0.00125 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -158.155 | kJ/mol-atom | 2.1 | 0.00125 | 3.9 (model_calculated, calibrated) | 3.9 |
DFT formation energies
Lowest-energy entries at this composition. Materials Project and OQMD use different energy references and are never averaged. 1 eV/atom = 96.485 kJ/mol-atom.
| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---|---|---|---|---|---|
| Materials Project | mp-aaaaabgj | -159.217 | -1.65017 | P6_3/mmc | 0 | 0 | no |
| OQMD | oqmd-4780 | -156.379 | -1.62076 | P63/mmc | 0 | 0 | no |
DFT sources: A. Jain et al., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002. doi:10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501-1509; S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010. doi:10.1007/s11837-013-0755-4 (CC BY 4.0);
Sources
- Keke Chang, Bengt Hallstedt, Thermodynamic assessment of the Li–O system, Calphad 35, 160-164 (2011). doi:10.1016/j.calphad.2011.02.003