I2Li2O6
I2Li2O6 is a thermodynamically stable, wide-gap insulating lithium oxide used primarily in advanced materials research.
About I2Li2O6
I2Li2O6 is a distinct member of the lithium oxide family, characterized by its wide-band-gap insulating electronic structure. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that has been extensively documented across multiple structural databases.
This compound is primarily utilized in fundamental materials science research, where its stable configuration and unique insulating properties provide a platform for studying lithium-based ionic systems. Its presence in the literature reflects a significant interest in understanding the structural diversity of complex lithium-iodine-oxygen frameworks.
Key Properties
Cross-validated computational properties for I2Li2O6, 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 I2Li2O6, 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. |
|---|---|---|---|---|---|
| P42/n (No. 86) | tetragonal | 3.79 | 0.0000 | -5.041 | 4.26 |
| P63 (No. 173) | hexagonal | 3.69 | 0.0009 | -5.040 | 4.61 |
| Pna21 (No. 33) | orthorhombic | 3.65 | 0.0017 | -5.040 | 4.30 |
| P42/n (No. 86) | tetragonal | 3.57 | 0.1481 | -4.893 | 3.58 |
| P6322 (No. 182) | hexagonal | 0.00 | 0.2505 | -4.791 | 5.30 |
| Cmcm (No. 63) | orthorhombic | 2.50 | 0.3390 | -4.702 | 3.78 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.8675 | -4.174 | 6.06 |
| P63 (No. 173) | — | — | — | — | — |
| — | — | — | — | — | 3.71 |
| P63 (No. 173) | — | — | — | — | — |
| P63 (No. 173) | — | — | — | — | — |
| P63 (No. 173) | — | — | — | — | — |
Applications
Where I2Li2O6 is used.
Frequently Asked Questions
Common questions about I2Li2O6, answered from cross-validated data.
What is I2Li2O6?
I2Li2O6 is a thermodynamically stable, wide-gap insulating lithium oxide used primarily in advanced materials research.
What is I2Li2O6 used for?
What is the band gap of I2Li2O6?
Is I2Li2O6 a metal, semiconductor, or insulator?
Is I2Li2O6 thermodynamically stable?
What is the crystal structure of I2Li2O6?
What is the density of I2Li2O6?
How many polymorphs of I2Li2O6 are known?
What elements does I2Li2O6 contain?
Where does the data for I2Li2O6 come from?
How It Compares
Within the lithium oxides class.
Unlike the transition metal-based lithium oxides such as LiCoO2, LiNiO2, and LiMn2O4, which are widely utilized for their electrochemical activity in battery cathodes, I2Li2O6 functions as a stable insulator. While compounds like Li2O serve as foundational binary oxides, I2Li2O6 represents a more complex ternary structure that occupies a specialized niche compared to the more common energy-storage materials in its class.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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