Li–O system

21 accepted literature values from 1 paper(s) (experimental 10, model 11); 1 calculated phase diagram(s). 3 further extracted value(s) not accepted by the reader-agreement checks are only in the JSON/CSV.

Data: JSON · CSV · interactive explorer · interactive phase diagram · phases (9) · papers (bibliography) · Markdown

Accepted values by evidence class
Evidence class	Values
experimental	10
model	11

Accepted values by property group
Property group	Values
invariant reaction	8
formation	9
heat capacity / entropy / enthalpy	4

Calculated phase diagrams

Binary phase diagrams calculated with pycalphad 0.11.2 from the SGTE binary collection (Hallstedt 2025, CC BY 4.0). Evidence class: model.

Assessments with a calculated phase diagram
TDB file	Assessment	SHA-256	Links
LiO-11Cha.tdb	K. Chang, B. Hallstedt, Calphad, 35, 160-64(2011). doi:10.1016/j.calphad.2011.02.003	`6943f8b9e741020b0a26232e445ee2b98737e8f64608bbda37a7396be76d8128`	viewer · TDB · JSON

Calculated three-phase invariants (model, mole fraction of the second component)
TDB file	T (K)	Phases at the invariant
LiO-11Cha.tdb	613.65	LI2O_C1 (x(O) 0.33333) + LI2O2 (x(O) 0.5) + O2GAS (x(O) 1)

Convex hulls: Materials Project DFT hull · OQMD DFT hull

Invariant reactions (literature)

Invariant reactions reported in the literature for the Li–O system (8)
T (K)	Reaction / phases	Compositions (mole fraction)	Class	Source	Location
2673	congruent melting: L -> Gas	L: O 0.3333; Gas: O 0.3333	model	[1] Chang 2011	Table 3, p. 4, row 6 report
2600	congruent melting: L -> Gas	L: O 0.3333; Gas: O 0.3333	experimental	[1] Chang 2011 cites Brewer 1953 doi	Table 3, p. 4, row 5 report
1711	congruent melting: L -> Li2O	L: O 0.3333; Li2O: O 0.3333	experimental	[1] Chang 2011 cites Ortman 1983	Table 3, p. 4, row 3 report
1711	congruent melting: L -> Li2O	L: O 0.3333; Li2O: O 0.3333	model	[1] Chang 2011	Table 3, p. 4, row 4 report
613.2	Li2O2 -> Li2O + Gas		model	[1] Chang 2011	Table 3, p. 4, row 8 report
613	Li2O2 -> Li2O + Gas		experimental	[1] Chang 2011 cites Yu 2009	Table 3, p. 4, row 7 report
453.6	eutectic: L -> (Li) + Li2O	L: O 2.000e-6	experimental	[1] Chang 2011 cites Sangster 1992 doi	Table 3, p. 4, row 1 report
453.6	eutectic: L -> (Li) + Li2O	L: O 2.000e-6	model	[1] Chang 2011	Table 3, p. 4, row 2 report

Formation enthalpies

Literature values in kJ/mol-atom where the per-atom basis is known. DFT columns: the lowest-energy entry at the same composition (Materials Project 2026.04.13, OQMD v1.8; different energy references, never averaged), from dft_parity.json.

Enthalpies of formation, Li–O system (9)
Phase	Compound	Value	T (K)	Class	MP DFT (kJ/mol-atom)	OQMD DFT (kJ/mol-atom)	Source	Location
Li2O	Li2O	-199.577 kJ/mol-atom ± 0.7	298.15	model	-198.913 (mp-aaaaacxk)	-191.001 (oqmd-18939)	[1] Chang 2011 cites This	Table 4, p. 5, row 4 report
Li2O	Li2O	-199.301 kJ/mol-atom ± 0.092	298.15	experimental	-198.913 (mp-aaaaacxk)	-191.001 (oqmd-18939)	[1] Chang 2011 cites ref. 21	Table 4, p. 5, row 2 report
Li2O	Li2O	-199.16 kJ/mol-atom ± 0.433333	298.15	experimental	-198.913 (mp-aaaaacxk)	-191.001 (oqmd-18939)	[1] Chang 2011 cites ref. 20	Table 4, p. 5, row 1 report
Li2O	Li2O	-199 kJ/mol-atom	298.15	model	-198.913 (mp-aaaaacxk)	-191.001 (oqmd-18939)	[1] Chang 2011	Table 4, p. 5, row 5 report
Li2O	Li2O	-198.833 kJ/mol-atom ± 0.223333	298.15	experimental	-198.913 (mp-aaaaacxk)	-191.001 (oqmd-18939)	[1] Chang 2011 cites ref. 22	Table 4, p. 5, row 3 report
Li2O2	LiO	-161.07 kJ/mol-atom	298.15	model	-159.217 (mp-aaaaabgj)	-156.379 (oqmd-4780)	[1] Chang 2011	Table 4, p. 5, row 9 report
Li2O2	LiO	-158.155 kJ/mol-atom ± 2.1	298.15	model	-159.217 (mp-aaaaabgj)	-156.379 (oqmd-4780)	[1] Chang 2011 cites This	Table 4, p. 5, row 8 report
Li2O2	LiO	-158.155 kJ/mol-atom	298.15	experimental	-159.217 (mp-aaaaabgj)	-156.379 (oqmd-4780)	[1] Chang 2011 cites ref. 28	Table 4, p. 5, row 7 report
Li2O2	LiO	-151.475 kJ/mol-atom	298.15	experimental	-159.217 (mp-aaaaabgj)	-156.379 (oqmd-4780)	[1] Chang 2011 cites ref. 15	Table 4, p. 5, row 6 report

Other properties

Heat capacity / entropy / enthalpy (4)

Heat capacity / entropy / enthalpy, Li–O system
Property	Value	T (K)	Phases / composition	Class	Source	Location
Entropy printed: S298.15	12.63 J/mol-atom/K	298.15	Li2O alloy: O 0.333333	experimental	[1] Chang 2011 cites This	Table 5, p. 5, row 1 report
Entropy printed: S298.15	12.1667 J/mol-atom/K	298.15	Li2O alloy: O 0.333333	model	[1] Chang 2011	Table 5, p. 5, row 2 report
Entropy printed: S298.15	15.2075 J/mol-atom/K	298.15	Li2O2 alloy: O 0.5	model	[1] Chang 2011	Table 5, p. 5, row 4 report
Entropy printed: S298.15	14.121 J/mol-atom/K ± 1.05	298.15	Li2O2 alloy: O 0.5	model	[1] Chang 2011 cites This	Table 5, p. 5, row 3 report

Sources

Reporting papers the values were read from (a value cited from another work names that work in its row).

Keke Chang, Bengt Hallstedt, Thermodynamic assessment of the Li–O system, Calphad 35, 160-164 (2011). doi:10.1016/j.calphad.2011.02.003

Please cite

R. Arróyave, J. Saal, D. Shin, ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature (version 2026.10; Version 1, machine-extracted), Zenodo (2026). doi:10.5281/zenodo.23735569
R. Arróyave, J. Saal, D. Shin, ORCHID-Diagrams: calculated binary phase diagrams (version 2026.10), Zenodo (2026). doi:10.5281/zenodo.23735859
R. Arróyave, J. Saal, D. Shin, ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD) (version 2026.10), Zenodo (2026). doi:10.5281/zenodo.23735891
R. Arróyave, J. Saal, D. Shin, ORCHID data: umbrella record of the ORCHID datasets (version 2026.10; Version 1, machine-extracted), Zenodo (2026). doi:10.5281/zenodo.23736065

Also cite the original source of every value you use (paper_citation / paper_doi, and cited_dois for values the paper cites from earlier work); B. Hallstedt, The SGTE collection of binary datasets, Calphad 89 (2025) 102833, https://doi.org/10.1016/j.calphad.2025.102833 (CC BY 4.0), and the original assessment named in each file; A. Jain et al., The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002, https://doi.org/10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501, https://doi.org/10.1007/s11837-013-0755-4 and S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010, https://doi.org/10.1038/npjcompumats.2015.10 (CC BY 4.0). Version 1, machine-extracted: values were read by language-model readers constrained to quote their source and checked automatically, and the release was then audited on the printed pages by adversarial audits, an independent second review of fit-facing records and a preliminary human review of a frozen sample. Flags such as accepted and ESPEI-ready record screening results, not certification; known issues are listed in the release notes.

@misc{orchid_literature_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735569},
  url       = {https://doi.org/10.5281/zenodo.23735569},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_phase_diagrams_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Diagrams: calculated binary phase diagrams}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735859},
  url       = {https://doi.org/10.5281/zenodo.23735859}
}

@misc{orchid_hulls_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD)}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735891},
  url       = {https://doi.org/10.5281/zenodo.23735891}
}

@misc{orchid_data_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID data: umbrella record of the ORCHID datasets}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23736065},
  url       = {https://doi.org/10.5281/zenodo.23736065},
  note      = {Version 1, machine-extracted}
}