Li2TiFe2O5
This complex oxide is a lithium-containing ceramic material often studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced energy storage systems.
Overview
Key Properties
Cross-validated computational properties for Li2TiFe2O5, 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.
0.97–1.68 eV
Range across DFT structures
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.
0.038 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
25
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2TiFe2O5, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.47 | 0.0375 | -7.684 | 4.36 |
| P1 (No. 1) | triclinic | 1.48 | 0.0491 | -7.672 | 4.40 |
| C2/c (No. 15) | monoclinic | 1.68 | 0.0507 | -7.670 | 4.45 |
| Cc (No. 9) | monoclinic | 1.67 | 0.0513 | -7.670 | 4.44 |
| C2 (No. 5) | monoclinic | 1.20 | 0.0594 | -7.662 | 4.53 |
| P-1 (No. 2) | triclinic | 1.36 | 0.0604 | -7.661 | 4.77 |
| P-1 (No. 2) | triclinic | 1.28 | 0.0727 | -7.648 | 4.36 |
| C2/m (No. 12) | monoclinic | 0.97 | 0.0828 | -7.638 | 4.59 |
| C2/c (No. 15) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 4.40 |
| P1 (No. 1) | Triclinic | — | — | — | 4.78 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.59 |
Uses
Applications
Where Li2TiFe2O5 is used.
Lithium-ion battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about Li2TiFe2O5, answered from cross-validated data.
What is Li2TiFe2O5?
This complex oxide is a lithium-containing ceramic material often studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced energy storage systems.
More questions
What is Li2TiFe2O5 used for?
Li2TiFe2O5 is used in lithium-ion battery research and electrochemical energy storage development.
What is the band gap of Li2TiFe2O5?
Li2TiFe2O5 has a DFT-computed band gap of 0.97–1.68 eV across 25 reported structures.
Is Li2TiFe2O5 a metal, semiconductor, or insulator?
With a band gap up to 1.68 eV it is a semiconductor.
Is Li2TiFe2O5 thermodynamically stable?
Li2TiFe2O5 has a lowest energy above hull of 0.038 eV/atom (metastable).
What is the crystal structure of Li2TiFe2O5?
The lowest-energy reported polymorph of Li2TiFe2O5 is triclinic symmetry, space group P1 (No. 1).
What is the density of Li2TiFe2O5?
The computed density of the ground-state structure of Li2TiFe2O5 is 4.36 g/cm³.
How many polymorphs of Li2TiFe2O5 are known?
25 structures of Li2TiFe2O5 are reported across 3 databases, spanning 6 distinct space groups.
What elements does Li2TiFe2O5 contain?
Li2TiFe2O5 contains Fe, Li, O, and Ti (4 elements).
Where does the data for Li2TiFe2O5 come from?
Li2TiFe2O5 data is cross-referenced from materials_project, jarvis, mpaloe.
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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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