Li2CrO2
Li2CrO2 is a semiconducting lithium oxide compound that is theoretically stable and serves as a candidate material for advanced electrochemical research.
About Li2CrO2
Li2CrO2 is a semiconducting member of the lithium oxide family that exhibits a structure positioned near the thermodynamic stability hull. Its electronic properties and structural configuration make it a subject of interest for researchers investigating new lithium-based materials for electrochemical applications.
Because it is considered likely synthesizable, this compound serves as a valuable candidate for exploring phase stability and ion mobility. It contributes to the broader understanding of how transition metal oxides can be tuned for specific electronic and ionic performance requirements in solid-state devices.
Key Properties
Cross-validated computational properties for Li2CrO2, 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 Li2CrO2. 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 Li2CrO2, 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. |
|---|---|---|---|---|---|
| — | — | 1.37 | 0.0000 | -2.133 | — |
| Immm (No. 71) | orthorhombic | 2.66 | 0.0200 | -6.763 | 3.06 |
| C2/m (No. 12) | monoclinic | 2.08 | 0.0286 | -6.754 | 3.04 |
| C2/m (No. 12) | monoclinic | 1.70 | 0.0324 | -6.750 | 3.04 |
| C2/m (No. 12) | monoclinic | 1.47 | 0.0764 | -6.706 | 3.25 |
| P-1 (No. 2) | triclinic | 2.22 | 0.0844 | -6.698 | 3.23 |
| P21/m (No. 11) | monoclinic | 2.51 | 0.0856 | -6.697 | 3.24 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.1095 | -1.916 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.1097 | -1.916 | — |
| Cmc21 (No. 36) | orthorhombic | 1.50 | 0.1201 | -6.663 | 3.10 |
| — | — | 1.40 | 0.1256 | -2.007 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1833 | -1.842 | — |
Applications
Where Li2CrO2 is used.
Frequently Asked Questions
Common questions about Li2CrO2, answered from cross-validated data.
What is Li2CrO2?
Li2CrO2 is a semiconducting lithium oxide compound that is theoretically stable and serves as a candidate material for advanced electrochemical research.
What is Li2CrO2 used for?
What is the band gap of Li2CrO2?
Is Li2CrO2 a metal, semiconductor, or insulator?
Is Li2CrO2 thermodynamically stable?
What is the crystal structure of Li2CrO2?
What is the density of Li2CrO2?
How many polymorphs of Li2CrO2 are known?
What elements does Li2CrO2 contain?
Where does the data for Li2CrO2 come from?
How It Compares
Within the lithium oxides class.
Within the diverse class of lithium oxides, Li2CrO2 occupies a distinct niche compared to well-established cathode materials like LiCoO2 or LiMn2O4. While LiCoO2 is a standard for commercial battery technology, Li2CrO2 represents a more exploratory phase that challenges the structural stability trends observed in common oxides like Li2O or Li2TiO3, offering a unique electronic profile for fundamental materials research.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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