Li2Cr2O7
lithium dichromate
Lithium dichromate is a semiconducting lithium oxide compound that is structurally well-characterized and considered a viable target for synthesis.
About lithium dichromate
Lithium dichromate is a semiconducting inorganic compound within the lithium oxide class. Its structural profile is well-documented, with numerous reported configurations across major materials databases, highlighting its significance in solid-state chemistry research. Being positioned near the thermodynamic hull, it is considered a viable candidate for experimental synthesis and characterization. This compound serves as an important model for understanding the electronic behavior of complex lithium-based oxides. Its unique composition allows researchers to explore the interplay between chromium and lithium ions in a stable lattice framework, providing insights into potential electrochemical or catalytic properties.
Key Properties
Cross-validated computational properties for lithium dichromate, aggregated across 2 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 Li2Cr2O7. 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 Li2Cr2O7, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.16 | 0.0063 | -2.009 | — |
| C2/c (No. 15) | monoclinic | 2.38 | 0.0164 | -7.130 | 2.72 |
| P21/c (No. 14) | monoclinic | 2.44 | 0.0239 | -7.123 | 2.86 |
| C2/c (No. 15) | monoclinic | 2.38 | 0.0359 | -7.111 | 2.46 |
| P-1 (No. 2) | triclinic | 2.45 | 0.0374 | -7.109 | 2.66 |
| P-1 (No. 2) | triclinic | 2.41 | 0.0399 | -7.107 | 2.47 |
| P-1 (No. 2) | triclinic | 2.49 | 0.0481 | -7.099 | 2.63 |
| P-1 (No. 2) | triclinic | 2.40 | 0.0568 | -7.090 | 2.58 |
| P21/c (No. 14) | monoclinic | 2.45 | 0.0621 | -7.085 | 2.56 |
| P41212 (No. 92) | tetragonal | 2.20 | 0.0673 | -7.079 | 2.80 |
| P-1 (No. 2) | triclinic | 2.33 | 0.0712 | -7.075 | 2.79 |
| Cmce (No. 64) | orthorhombic | 1.52 | 0.0716 | -7.075 | 2.98 |
Applications
Where lithium dichromate is used.
Frequently Asked Questions
Common questions about lithium dichromate, answered from cross-validated data.
What is Li2Cr2O7?
Lithium dichromate is a semiconducting lithium oxide compound that is structurally well-characterized and considered a viable target for synthesis.
What is Li2Cr2O7 used for?
What is the band gap of Li2Cr2O7?
Is Li2Cr2O7 a metal, semiconductor, or insulator?
Is Li2Cr2O7 thermodynamically stable?
What is the crystal structure of Li2Cr2O7?
What is the density of Li2Cr2O7?
How many polymorphs of Li2Cr2O7 are known?
What elements does Li2Cr2O7 contain?
Where does the data for Li2Cr2O7 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials such as LiCoO2 or LiMn2O4, which are staples in commercial battery technology, Li2Cr2O7 represents a more specialized member of the lithium oxide family. While compounds like Li2O serve as fundamental binary oxides, Li2Cr2O7 offers a more complex structural chemistry that distinguishes it from the simpler, highly stable oxides like Li4SiO4.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- 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.
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