Li2CrO4
lithium chromate · lithium chromate(VI)
Lithium chromate is a stable, insulating lithium oxide compound frequently studied for its structural properties and role in inorganic chemical systems.
About lithium chromate
Lithium chromate is a thermodynamically stable member of the lithium oxide family. Characterized by a wide band gap, this insulating material maintains structural integrity, making it a subject of significant interest in solid-state chemistry and materials science. Its structural diversity is highlighted by the numerous configurations documented across major research databases. This compound plays a critical role in understanding the fundamental interactions within lithium-based oxygen systems, contributing to the broader knowledge of ionic conductors and battery-related materials. Its stability on the convex hull underscores its importance as a reliable reference point for phase equilibrium studies.
Key Properties
Cross-validated computational properties for lithium chromate, 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 Li2CrO4. 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 Li2CrO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.15 | 0.0000 | -2.042 | — |
| R-3 (No. 148) | trigonal | 2.60 | 0.0000 | -6.840 | 2.49 |
| P1 (No. 1) | triclinic | 2.43 | 0.0000 | -2.192 | — |
| Pmn21 (No. 31) | orthorhombic | 2.82 | 0.0093 | -2.183 | — |
| Pmn21 (No. 31) | orthorhombic | 3.06 | 0.0203 | -6.820 | 2.38 |
| P1 (No. 1) | triclinic | 2.68 | 0.0266 | -2.165 | — |
| — | — | 2.44 | 0.0469 | -1.995 | — |
| P-1 (No. 2) | triclinic | 2.88 | 0.0496 | -6.791 | 2.32 |
| P1 (No. 1) | triclinic | 2.50 | 0.0704 | -6.770 | 2.34 |
| Pc (No. 7) | monoclinic | 2.47 | 0.0981 | -6.742 | 2.33 |
| P-1 (No. 2) | triclinic | — | — | — | 2.32 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 2.38 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2CrO4.
Applications
Where lithium chromate is used.
Frequently Asked Questions
Common questions about lithium chromate, answered from cross-validated data.
What is Li2CrO4?
Lithium chromate is a stable, insulating lithium oxide compound frequently studied for its structural properties and role in inorganic chemical systems.
What is Li2CrO4 used for?
What is the band gap of Li2CrO4?
Is Li2CrO4 a metal, semiconductor, or insulator?
Is Li2CrO4 thermodynamically stable?
What is the crystal structure of Li2CrO4?
What is the density of Li2CrO4?
How many polymorphs of Li2CrO4 are known?
How is Li2CrO4 synthesized?
What elements does Li2CrO4 contain?
Where does the data for Li2CrO4 come from?
How It Compares
Within the lithium oxides class.
While materials like LiCoO2 and LiMn2O4 are widely utilized as active cathode components in commercial energy storage due to their specific electrochemical properties, Li2CrO4 occupies a different niche within the lithium oxide class. Unlike the transition metal oxides often optimized for reversible lithium intercalation, Li2CrO4 is primarily recognized for its structural stability and insulating nature, distinguishing it from the more conductive or redox-active siblings such as LiNiO2 or LiV3O8.
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.
- 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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