Li2Cr3O6
Li2Cr3O6 is a metastable, semiconducting lithium oxide material studied for its complex structural properties and potential role in energy storage applications.
About Li2Cr3O6
Li2Cr3O6 is a semiconducting lithium oxide that exists in a metastable state. Its complex structural landscape is evidenced by the numerous reported configurations found across material databases, highlighting its intricate chemistry and potential for structural tuning.
As a member of the diverse lithium oxide family, this compound serves as a subject of interest for researchers investigating ion-conducting pathways and electronic behavior. Its unique composition makes it a valuable candidate for fundamental studies in solid-state chemistry and energy storage materials.
Key Properties
Cross-validated computational properties for Li2Cr3O6, 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.
Reported Structures
Lowest-energy structures reported for Li2Cr3O6, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 0.57 | 0.0735 | -7.933 | 3.95 |
| Fddd (No. 70) | orthorhombic | 0.51 | 0.0845 | -7.922 | 4.11 |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0976 | -7.909 | 3.83 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.95 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.31 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.14 |
| Fddd (No. 70) | Orthorhombic | — | — | — | 4.11 |
| Fddd (No. 70) | Orthorhombic | — | — | — | 4.35 |
| Cmce (No. 64) | Orthorhombic | — | — | — | 4.18 |
| Cmce (No. 64) | — | — | — | — | — |
| Fddd (No. 70) | Orthorhombic | — | — | — | 4.53 |
| Cmce (No. 64) | Orthorhombic | — | — | — | 3.83 |
Applications
Where Li2Cr3O6 is used.
Frequently Asked Questions
Common questions about Li2Cr3O6, answered from cross-validated data.
What is Li2Cr3O6?
Li2Cr3O6 is a metastable, semiconducting lithium oxide material studied for its complex structural properties and potential role in energy storage applications.
What is Li2Cr3O6 used for?
What is the band gap of Li2Cr3O6?
Is Li2Cr3O6 a metal, semiconductor, or insulator?
Is Li2Cr3O6 thermodynamically stable?
What is the crystal structure of Li2Cr3O6?
What is the density of Li2Cr3O6?
How many polymorphs of Li2Cr3O6 are known?
What elements does Li2Cr3O6 contain?
Where does the data for Li2Cr3O6 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly stable and widely commercialized LiCoO2 or LiMn2O4, which are staples in lithium-ion battery technology, Li2Cr3O6 is characterized by its metastable nature. While compounds like LiV3O8 share a similar complex stoichiometry and layered potential, Li2Cr3O6 occupies a distinct niche in the lithium oxide class, offering a different electronic profile compared to the more common Li2O or Li4SiO4.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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