LiH3O2
LiH3O2 is a thermodynamically stable, insulating lithium oxide compound known for its structural diversity.
About LiH3O2
LiH3O2 is a thermodynamically stable member of the lithium oxide class. As a wide-band-gap insulator, it exhibits distinct electronic properties that differentiate it from the more conductive transition metal-based oxides often used in energy storage. Its presence on the convex hull underscores its structural integrity under standard conditions. The compound is characterized by a significant degree of structural diversity, with multiple reported configurations across various databases. This structural richness makes it a compelling subject for fundamental studies into the bonding and stability of hydrogen-containing lithium oxides.
Key Properties
Cross-validated computational properties for LiH3O2, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiH3O2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for LiH3O2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 5.30 | 0.0000 | -1.444 | — |
| C2/m (No. 12) | monoclinic | 5.05 | 0.0000 | -1.342 | — |
| C2/m (No. 12) | monoclinic | 5.05 | 0.0000 | -1.342 | — |
| C2/m (No. 12) | monoclinic | 4.74 | 0.0000 | -5.201 | 1.58 |
| P-1 (No. 2) | triclinic | 4.72 | 0.0007 | -5.200 | 1.47 |
| — | — | 5.48 | 0.0856 | -1.358 | — |
| — | — | 5.36 | 0.0904 | -1.354 | — |
| P-1 (No. 2) | triclinic | — | — | — | 1.47 |
| P-1 (No. 2) | triclinic | — | — | — | 1.51 |
| P-1 (No. 2) | triclinic | — | — | — | 1.49 |
| C2/m (No. 12) | monoclinic | — | — | — | 1.53 |
| C2/m (No. 12) | monoclinic | — | — | — | 1.53 |
Applications
Where LiH3O2 is used.
Frequently Asked Questions
Common questions about LiH3O2, answered from cross-validated data.
What is LiH3O2?
LiH3O2 is a thermodynamically stable, insulating lithium oxide compound known for its structural diversity.
What is LiH3O2 used for?
What is the band gap of LiH3O2?
Is LiH3O2 a metal, semiconductor, or insulator?
Is LiH3O2 thermodynamically stable?
What is the crystal structure of LiH3O2?
How many polymorphs of LiH3O2 are known?
What elements does LiH3O2 contain?
Where does the data for LiH3O2 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials LiCoO2 and LiMn2O4, which are valued for their electrochemical activity and metallic-like conductivity, LiH3O2 functions as an insulator. While Li2O serves as a fundamental building block in lithium oxide chemistry, LiH3O2 represents a more complex structural arrangement that highlights the role of hydrogen in stabilizing lithium-oxygen frameworks.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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