Li2FeSiO4
Lithium iron silicate · LFS
Lithium iron silicate is a polyanionic compound studied primarily as a cathode material for rechargeable batteries. It is valued for its potential to offer high capacity and structural stability during the cycling process.
FeLiOSi
Overview
Key Properties
Cross-validated computational properties for Lithium iron silicate, 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.
2.79–3.38 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
76
3 databases, 11 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 3.12 | 0.0000 | -7.251 | 3.31 |
| Pnma (No. 62) | orthorhombic | 3.38 | 0.0002 | -7.251 | 3.13 |
| P21/c (No. 14) | monoclinic | 3.35 | 0.0010 | -7.250 | 3.07 |
| Pc (No. 7) | monoclinic | 3.29 | 0.0042 | -7.247 | 3.08 |
| Pnma (No. 62) | orthorhombic | 3.34 | 0.0052 | -7.246 | 3.06 |
| Pna21 (No. 33) | orthorhombic | 3.23 | 0.0055 | -7.246 | 3.07 |
| P21 (No. 4) | monoclinic | 3.14 | 0.0073 | -7.244 | 3.04 |
| Pna21 (No. 33) | orthorhombic | 3.18 | 0.0085 | -7.243 | 3.01 |
| C2221 (No. 20) | orthorhombic | 3.16 | 0.0109 | -7.241 | 2.96 |
| Pna21 (No. 33) | orthorhombic | 3.16 | 0.0136 | -7.238 | 3.07 |
| I-42m (No. 121) | tetragonal | 3.24 | 0.0149 | -7.236 | 3.12 |
| Pna21 (No. 33) | orthorhombic | 3.18 | 0.0195 | -7.232 | 2.99 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2FeSiO4.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where Lithium iron silicate is used.
Lithium-ion battery cathodesEnergy storage researchElectrochemical devices
Reference
Frequently Asked Questions
Common questions about Lithium iron silicate, answered from cross-validated data.
What is Li2FeSiO4?
Lithium iron silicate is a polyanionic compound studied primarily as a cathode material for rechargeable batteries. It is valued for its potential to offer high capacity and structural stability during the cycling process.
More questions
What is Li2FeSiO4 used for?
Lithium iron silicate (Li2FeSiO4) is used in lithium-ion battery cathodes, energy storage research, and electrochemical devices.
What is the band gap of Li2FeSiO4?
Lithium iron silicate (Li2FeSiO4) has a DFT-computed band gap of 2.79–3.38 eV across 76 reported structures.
Is Li2FeSiO4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.38 eV it is an insulator / wide-band-gap material.
Is Li2FeSiO4 thermodynamically stable?
Yes — Lithium iron silicate (Li2FeSiO4) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li2FeSiO4?
The lowest-energy reported polymorph of Lithium iron silicate (Li2FeSiO4) is orthorhombic symmetry, space group Pmn21 (No. 31).
What is the density of Li2FeSiO4?
The computed density of the ground-state structure of Lithium iron silicate (Li2FeSiO4) is 3.31 g/cm³.
How many polymorphs of Li2FeSiO4 are known?
76 structures of Li2FeSiO4 are reported across 3 databases, spanning 11 distinct space groups.
How is Li2FeSiO4 synthesized?
Literature-reported routes for Li2FeSiO4 include sol-gel (10 procedures documented).
What elements does Li2FeSiO4 contain?
Lithium iron silicate (Li2FeSiO4) contains Fe, Li, O, and Si (4 elements).
Where does the data for Li2FeSiO4 come from?
Li2FeSiO4 data is cross-referenced from materials_project, jarvis, mpaloe.
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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