Li2Ti3FeO8
Li2Ti3FeO8 is a semiconducting titanate compound investigated as a potential anode material for electrochemical energy storage.
About Li2Ti3FeO8
Li2Ti3FeO8 is a complex titanate compound that functions as a semiconducting material within the broader family of lithium-based anode candidates. Its electronic structure and composition suggest it is a viable candidate for charge storage applications where structural integrity is paramount.
This material is recognized for being near-hull in thermodynamic stability, indicating it is likely synthesizable under standard laboratory conditions. With multiple reported structures across major materials databases, it serves as an important subject for research into transition metal-doped oxide frameworks.
Key Properties
Cross-validated computational properties for Li2Ti3FeO8, 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 Li2Ti3FeO8, 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. |
|---|---|---|---|---|---|
| R32 (No. 155) | trigonal | 1.96 | 0.0041 | -8.397 | 3.67 |
| R3m (No. 160) | trigonal | 0.00 | 0.0299 | -8.372 | 3.71 |
| P63mc (No. 186) | hexagonal | 1.37 | 0.0303 | -8.371 | 3.74 |
| P213 (No. 198) | cubic | 0.01 | 0.0593 | -8.342 | 3.70 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0702 | -8.331 | 3.83 |
| R-3m (No. 166) | Trigonal | — | — | — | 3.83 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.10 |
| R-3m (No. 166) | Trigonal | — | — | — | 3.97 |
| R-3m (No. 166) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| R3m (No. 160) | Trigonal | — | — | — | 3.93 |
| R3m (No. 160) | Trigonal | — | — | — | 3.71 |
Applications
Where Li2Ti3FeO8 is used.
Frequently Asked Questions
Common questions about Li2Ti3FeO8, answered from cross-validated data.
What is Li2Ti3FeO8?
Li2Ti3FeO8 is a semiconducting titanate compound investigated as a potential anode material for electrochemical energy storage.
What is Li2Ti3FeO8 used for?
What is the band gap of Li2Ti3FeO8?
Is Li2Ti3FeO8 a metal, semiconductor, or insulator?
Is Li2Ti3FeO8 thermodynamically stable?
What is the crystal structure of Li2Ti3FeO8?
What is the density of Li2Ti3FeO8?
How many polymorphs of Li2Ti3FeO8 are known?
What elements does Li2Ti3FeO8 contain?
Where does the data for Li2Ti3FeO8 come from?
How It Compares
Within the titanate anodes class.
Within the class of titanate anodes, Li2Ti3FeO8 occupies a unique space by incorporating iron into a lithium-titanium-oxygen framework, distinguishing it from simpler binary or ternary systems like Li2TiO3 or Li2Ti3O7. While compounds such as Li2TiCr3O8 or Li2TiV3O8 explore different transition metal substitutions, Li2Ti3FeO8 provides a specific electronic profile that helps researchers map the influence of iron on the electrochemical performance of these complex oxide structures.
Related Compounds
Other Titanate Anodes 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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