LiCrO2
lithium chromite · lithium chromium oxide
LiCrO2 is a stable, insulating lithium chromium oxide used primarily in fundamental materials research and solid-state studies.
About lithium chromite
LiCrO2 is a thermodynamically stable lithium oxide that exhibits wide-band-gap insulating behavior. As a member of the complex lithium-transition metal oxide family, it serves as a foundational material for understanding structural phase transitions and ionic mobility in solid-state systems. Its robust thermodynamic profile makes it a subject of significant interest in materials science databases.
Because of its structural versatility, this compound has been extensively characterized across multiple crystallographic studies. It is primarily utilized in academic and industrial research settings to explore the fundamental properties of lithium-based ceramics and their potential roles in electrochemical energy storage architectures.
Key Properties
Cross-validated computational properties for lithium chromite, 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 LiCrO2. 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 LiCrO2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 3.12 | 0.0000 | -7.773 | 4.31 |
| — | — | 2.98 | 0.0000 | -2.449 | — |
| R-3m (No. 166) | trigonal | 0.99 | 0.0000 | -2.232 | — |
| Fd-3m (No. 227) | cubic | 0.63 | 0.0010 | -2.231 | — |
| Fd-3m (No. 227) | cubic | 3.06 | 0.0016 | -7.772 | 4.31 |
| P63mc (No. 186) | hexagonal | 2.96 | 0.0340 | -7.739 | 4.05 |
| P63mc (No. 186) | hexagonal | 1.02 | 0.0358 | -2.196 | — |
| I41/amd (No. 141) | tetragonal | 1.77 | 0.0379 | -7.735 | 4.16 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0402 | -2.191 | — |
| — | — | 1.66 | 0.0438 | -2.405 | — |
| — | — | 1.86 | 0.0459 | -2.403 | — |
| — | — | 1.66 | 0.0536 | -2.396 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiCrO2.
Applications
Where lithium chromite is used.
Frequently Asked Questions
Common questions about lithium chromite, answered from cross-validated data.
What is LiCrO2?
LiCrO2 is a stable, insulating lithium chromium oxide used primarily in fundamental materials research and solid-state studies.
What is LiCrO2 used for?
What is the band gap of LiCrO2?
Is LiCrO2 a metal, semiconductor, or insulator?
Is LiCrO2 thermodynamically stable?
What is the crystal structure of LiCrO2?
What is the density of LiCrO2?
How many polymorphs of LiCrO2 are known?
How is LiCrO2 synthesized?
What elements does LiCrO2 contain?
Where does the data for LiCrO2 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly conductive and widely utilized LiCoO2 or LiNiO2 that dominate commercial battery cathodes, LiCrO2 is characterized by its insulating electronic nature. While it shares the same general class of lithium-transition metal oxides, its stability and electronic structure distinguish it from the more redox-active siblings like LiMn2O4, positioning it more as a specialized structural component rather than a primary active cathode material.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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)
Analyze LiCrO2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →