LiFeSnO4
LiFeSnO4 is a semiconducting quaternary oxide that is considered a viable target for synthesis due to its favorable thermodynamic stability.
About LiFeSnO4
LiFeSnO4 is a complex quaternary oxide composed of lithium, iron, tin, and oxygen. As a semiconducting material, it represents an interesting intersection of transition metal and post-transition metal chemistry, offering unique electronic properties that distinguish it from simpler binary or ternary oxides.
Due to its near-hull thermodynamic stability, this compound is considered a promising candidate for experimental synthesis. Its structural versatility is evidenced by the numerous reported configurations found across material databases, marking it as a subject of significant interest for researchers exploring new functional inorganic solids.
Key Properties
Cross-validated computational properties for LiFeSnO4, aggregated across 2 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 LiFeSnO4. 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 LiFeSnO4, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 1.63 | 0.0014 | -6.896 | 4.86 |
| Pmc21 (No. 26) | orthorhombic | 2.15 | 0.0163 | -6.881 | 5.09 |
| P4322 (No. 95) | tetragonal | 2.42 | 0.0337 | -6.864 | 5.04 |
| P4322 (No. 95) | tetragonal | 0.88 | 0.0530 | -1.738 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0546 | -1.737 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0718 | -1.720 | — |
| P4322 (No. 95) | tetragonal | 1.35 | 0.0730 | -6.825 | 5.05 |
| Pmc21 (No. 26) | orthorhombic | 0.09 | 0.0752 | -1.716 | — |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 5.09 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.31 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.31 |
| P4322 (No. 95) | tetragonal | — | — | — | 5.23 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiFeSnO4.
Applications
Where LiFeSnO4 is used.
Frequently Asked Questions
Common questions about LiFeSnO4, answered from cross-validated data.
What is LiFeSnO4?
LiFeSnO4 is a semiconducting quaternary oxide that is considered a viable target for synthesis due to its favorable thermodynamic stability.
What is LiFeSnO4 used for?
What is the band gap of LiFeSnO4?
Is LiFeSnO4 a metal, semiconductor, or insulator?
Is LiFeSnO4 thermodynamically stable?
What is the crystal structure of LiFeSnO4?
What is the density of LiFeSnO4?
How many polymorphs of LiFeSnO4 are known?
How is LiFeSnO4 synthesized?
What elements does LiFeSnO4 contain?
Where does the data for LiFeSnO4 come from?
How It Compares
As a unique quaternary oxide, LiFeSnO4 occupies a specialized niche within the landscape of lithium-based metal oxides. While many related compounds focus on specific electrochemical or magnetic properties, this material's specific combination of iron and tin provides a distinct electronic framework that warrants further investigation into its potential as a semiconducting component.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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