Li6Cr2O7
Li6Cr2O7 is a metastable, semiconducting lithium oxide used primarily in fundamental materials science research.
About Li6Cr2O7
Li6Cr2O7 is a complex lithium oxide that functions as a semiconducting material. Its existence as a metastable phase makes it a subject of significant interest for researchers studying phase transitions and structural evolution within lithium-rich oxide systems.
Because of its unique composition, this compound is primarily utilized in experimental materials science. It serves as a model system for understanding how lithium ions interact within oxide frameworks, contributing to the broader fundamental knowledge of lithium-based inorganic chemistry.
Key Properties
Cross-validated computational properties for Li6Cr2O7, 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 Li6Cr2O7. 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 Li6Cr2O7, 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. |
|---|---|---|---|---|---|
| — | — | 0.81 | 0.0146 | -2.158 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0281 | -2.208 | — |
| P21/c (No. 14) | monoclinic | 0.88 | 0.0500 | -6.527 | 3.23 |
| P2/c (No. 13) | monoclinic | 1.53 | 0.0613 | -6.516 | 2.62 |
| P21/c (No. 14) | monoclinic | 0.77 | 0.1158 | -6.461 | 3.17 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.1161 | -6.461 | 3.17 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.39 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.31 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.17 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.33 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.23 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.17 |
Applications
Where Li6Cr2O7 is used.
Frequently Asked Questions
Common questions about Li6Cr2O7, answered from cross-validated data.
What is Li6Cr2O7?
Li6Cr2O7 is a metastable, semiconducting lithium oxide used primarily in fundamental materials science research.
What is Li6Cr2O7 used for?
What is the band gap of Li6Cr2O7?
Is Li6Cr2O7 a metal, semiconductor, or insulator?
Is Li6Cr2O7 thermodynamically stable?
What is the crystal structure of Li6Cr2O7?
What is the density of Li6Cr2O7?
How many polymorphs of Li6Cr2O7 are known?
What elements does Li6Cr2O7 contain?
Where does the data for Li6Cr2O7 come from?
How It Compares
Within the lithium oxides class.
Within the diverse class of lithium oxides, Li6Cr2O7 occupies a distinct niche compared to more commercially established materials like LiCoO2 or LiMn2O4. While those siblings are widely utilized for their robust electrochemical performance and stability in battery technologies, Li6Cr2O7 is characterized by its metastable nature, positioning it as a specialized subject for structural analysis rather than a standard commercial electrolyte or cathode component.
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.
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