Li2FeSiO4
Lithium iron orthosilicate · LFS
Lithium iron orthosilicate is a stable, insulating compound widely researched as a high-capacity cathode material for lithium-ion batteries.
About Lithium iron orthosilicate
Lithium iron orthosilicate is a thermodynamically stable compound that serves as a significant candidate for advanced electrochemical energy storage. As a wide-gap insulating material, it is extensively studied for its potential to provide high capacity and structural integrity during charge and discharge cycles.
This material is primarily utilized in the development of lithium-ion battery cathodes. Its ability to maintain stability while facilitating ion transport makes it a subject of intense investigation for improving the energy density and safety profiles of modern battery technologies.
Key Properties
Cross-validated computational properties for Lithium iron orthosilicate, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li2FeSiO4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li2FeSiO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.16 | 0.0000 | -2.482 | — |
| Pmn21 (No. 31) | orthorhombic | 3.12 | 0.0000 | -7.251 | 3.31 |
| Pnma (No. 62) | orthorhombic | 3.12 | 0.0002 | -7.251 | 3.13 |
| P21/c (No. 14) | monoclinic | 3.40 | 0.0010 | -7.250 | 3.07 |
| — | — | 3.15 | 0.0011 | -2.481 | — |
| — | — | 3.16 | 0.0013 | -2.481 | — |
| Pc (No. 7) | monoclinic | 3.03 | 0.0042 | -7.247 | 3.08 |
| Pnma (No. 62) | orthorhombic | 3.09 | 0.0052 | -7.246 | 3.06 |
| Pna21 (No. 33) | orthorhombic | 2.99 | 0.0055 | -7.246 | 3.07 |
| — | — | 3.76 | 0.0055 | -2.477 | — |
| P21 (No. 4) | monoclinic | 3.15 | 0.0073 | -7.244 | 3.04 |
| Pna21 (No. 33) | orthorhombic | 2.95 | 0.0085 | -7.243 | 3.01 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2FeSiO4.
Applications
Where Lithium iron orthosilicate is used.
Frequently Asked Questions
Common questions about Lithium iron orthosilicate, answered from cross-validated data.
What is Li2FeSiO4?
Lithium iron orthosilicate is a stable, insulating compound widely researched as a high-capacity cathode material for lithium-ion batteries.
What is Li2FeSiO4 used for?
What is the band gap of Li2FeSiO4?
Is Li2FeSiO4 a metal, semiconductor, or insulator?
Is Li2FeSiO4 thermodynamically stable?
What is the crystal structure of Li2FeSiO4?
What is the density of Li2FeSiO4?
How many polymorphs of Li2FeSiO4 are known?
How is Li2FeSiO4 synthesized?
What elements does Li2FeSiO4 contain?
Where does the data for Li2FeSiO4 come from?
How It Compares
As a prominent material in the orthosilicate family, this compound stands out for its favorable thermodynamic stability on the convex hull, positioning it as a robust alternative to conventional cathode materials in the search for high-performance battery components.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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