Li6CrO6
Li6CrO6 is a metastable, semiconducting lithium oxide compound studied for its structural properties within the lithium-chromium-oxygen system.
About Li6CrO6
Li6CrO6 is a semiconducting lithium oxide that exists in a metastable state. Its unique electronic configuration and structural arrangement make it a subject of interest for researchers investigating lithium-rich oxide systems for potential electrochemical applications. The compound is characterized by a complex lattice arrangement, reflecting the diverse coordination environments possible within the lithium-chromium-oxygen ternary system. As a metastable phase, it provides valuable insights into the synthesis pathways and stability limits of lithium-based materials.
Key Properties
Cross-validated computational properties for Li6CrO6, 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 Li6CrO6, 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 | 0.53 | 0.0817 | -5.902 | 2.09 |
| Cc (No. 9) | Monoclinic | — | — | — | 2.09 |
| Cc (No. 9) | Monoclinic | — | — | — | 2.24 |
| Cc (No. 9) | Monoclinic | — | — | — | 2.15 |
| Cc (No. 9) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Li6CrO6, answered from cross-validated data.
What is Li6CrO6?
Li6CrO6 is a metastable, semiconducting lithium oxide compound studied for its structural properties within the lithium-chromium-oxygen system.
What is the band gap of Li6CrO6?
Is Li6CrO6 a metal, semiconductor, or insulator?
Is Li6CrO6 thermodynamically stable?
What is the crystal structure of Li6CrO6?
What is the density of Li6CrO6?
How many polymorphs of Li6CrO6 are known?
What elements does Li6CrO6 contain?
Where does the data for Li6CrO6 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly stable and widely utilized LiCoO2 or LiMn2O4, which serve as foundational cathode materials in battery technology, Li6CrO6 represents a more specialized, metastable member of the lithium oxide family. While materials like Li2O act as simple binary precursors or electrolytes, Li6CrO6 occupies a niche position, offering a distinct structural framework compared to the layered or spinel architectures found in commercial lithium-ion battery oxides.
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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