Li5Ti6FeO16
Li5Ti6FeO16 is a stable, semiconducting titanate oxide used in the development of advanced anode materials for energy storage.
About Li5Ti6FeO16
Li5Ti6FeO16 is a complex oxide belonging to the titanate anode class, characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within the lithium-titanium-iron-oxygen system.
This material is of significant interest for electrochemical energy storage applications where structural integrity and stable charge-discharge cycling are paramount. Its unique composition leverages the redox activity of transition metals within a stable lattice, making it a subject of ongoing investigation for advanced battery technologies.
Key Properties
Cross-validated computational properties for Li5Ti6FeO16, 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 Li5Ti6FeO16, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 2.70 | 0.0000 | -8.231 | 3.50 |
| Pm (No. 6) | monoclinic | 2.28 | 0.0339 | -8.197 | 3.50 |
| Pm (No. 6) | — | — | — | — | — |
| Pm (No. 6) | Monoclinic | — | — | — | 3.50 |
| Pm (No. 6) | Monoclinic | — | — | — | 3.59 |
| Pm (No. 6) | Monoclinic | — | — | — | 3.69 |
| Pm (No. 6) | — | — | — | — | — |
Applications
Where Li5Ti6FeO16 is used.
Frequently Asked Questions
Common questions about Li5Ti6FeO16, answered from cross-validated data.
What is Li5Ti6FeO16?
Li5Ti6FeO16 is a stable, semiconducting titanate oxide used in the development of advanced anode materials for energy storage.
What is Li5Ti6FeO16 used for?
What is the band gap of Li5Ti6FeO16?
Is Li5Ti6FeO16 a metal, semiconductor, or insulator?
Is Li5Ti6FeO16 thermodynamically stable?
What is the crystal structure of Li5Ti6FeO16?
What is the density of Li5Ti6FeO16?
How many polymorphs of Li5Ti6FeO16 are known?
What elements does Li5Ti6FeO16 contain?
Where does the data for Li5Ti6FeO16 come from?
How It Compares
Within the titanate anodes class.
Compared to other titanate anodes like Li2TiO3 and Li2Ti3O7, Li5Ti6FeO16 incorporates iron into the framework, which alters the electronic environment and potentially enhances electrochemical performance. While simpler titanates are widely studied for their intercalation properties, this iron-bearing variant offers a distinct structural complexity that differentiates it from binary or ternary titanates like Na2Ti3O7.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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