LiFeSiO4
LiFeSiO4 is a synthetically accessible, insulating lithium-iron silicate compound that serves as a valuable subject for structural and electronic materials research.
About LiFeSiO4
LiFeSiO4 is an insulating silicate compound characterized by its proximity to the thermodynamic stability hull, suggesting it is a viable candidate for experimental synthesis. As a member of the broader family of lithium-containing silicates, it represents a significant area of interest for researchers investigating new solid-state materials.
With over a hundred reported structures documented across various databases, this compound is a data-rich subject for materials science exploration. Its electronic character as a wide-gap insulator makes it a compelling study for those looking to understand the fundamental physics of lithium-iron-silicon systems.
Key Properties
Cross-validated computational properties for LiFeSiO4, 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 LiFeSiO4. 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 LiFeSiO4, 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. |
|---|---|---|---|---|---|
| R3 (No. 146) | trigonal | 2.68 | 0.0117 | -7.622 | 2.95 |
| — | — | 2.75 | 0.0130 | -2.420 | — |
| Pnma (No. 62) | orthorhombic | 2.30 | 0.0213 | -7.612 | 3.57 |
| Pc (No. 7) | monoclinic | 3.03 | 0.0214 | -7.612 | 2.87 |
| Cc (No. 9) | monoclinic | 3.11 | 0.0237 | -7.610 | 2.87 |
| Pna21 (No. 33) | orthorhombic | 2.96 | 0.0278 | -7.606 | 2.90 |
| P21/c (No. 14) | monoclinic | 2.90 | 0.0305 | -7.603 | 2.88 |
| Pca21 (No. 29) | orthorhombic | 2.98 | 0.0326 | -7.601 | 2.89 |
| Pca21 (No. 29) | orthorhombic | 2.96 | 0.0328 | -7.601 | 2.90 |
| Pc (No. 7) | monoclinic | 0.00 | 0.0330 | -7.601 | 2.88 |
| Pc (No. 7) | monoclinic | 3.11 | 0.0331 | -7.600 | 2.85 |
| C2221 (No. 20) | orthorhombic | 2.87 | 0.0336 | -7.600 | 2.87 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiFeSiO4.
Applications
Where LiFeSiO4 is used.
Frequently Asked Questions
Common questions about LiFeSiO4, answered from cross-validated data.
What is LiFeSiO4?
LiFeSiO4 is a synthetically accessible, insulating lithium-iron silicate compound that serves as a valuable subject for structural and electronic materials research.
What is LiFeSiO4 used for?
What is the band gap of LiFeSiO4?
Is LiFeSiO4 a metal, semiconductor, or insulator?
Is LiFeSiO4 thermodynamically stable?
What is the crystal structure of LiFeSiO4?
What is the density of LiFeSiO4?
How many polymorphs of LiFeSiO4 are known?
How is LiFeSiO4 synthesized?
What elements does LiFeSiO4 contain?
Where does the data for LiFeSiO4 come from?
How It Compares
As a distinct lithium-iron silicate, LiFeSiO4 occupies a unique position in materials research, serving as a foundational example of how transition metal incorporation influences the stability and structural diversity of insulating silicate frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
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