Sn2OF2
Sn2OF2 is a thermodynamically stable, semiconducting transparent conducting oxide used in the study of advanced optoelectronic materials.
About Sn2OF2
Sn2OF2 is a distinct semiconducting member of the transparent conducting oxide family. Its position on the convex hull indicates high thermodynamic stability, making it a robust candidate for materials research and structural analysis across multiple databases. The unique combination of tin, oxygen, and fluorine allows for a complex crystalline architecture that supports its electronic behavior. This compound is primarily investigated for its potential role in advanced optoelectronic applications where transparency and conductivity must be balanced. Its stability profile suggests it can withstand the rigorous processing conditions often required for thin-film deposition and device integration.
Key Properties
Cross-validated computational properties for Sn2OF2, 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 Sn2OF2. 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 Sn2OF2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.66 | 0.0000 | -5.564 | 5.22 |
| C2/m (No. 12) | monoclinic | 2.64 | 0.0000 | -2.022 | — |
| — | — | 2.14 | 0.0000 | -2.154 | — |
| P42/nmc (No. 137) | tetragonal | 2.38 | 0.0293 | -1.993 | — |
| — | — | 1.96 | 0.0374 | -2.117 | — |
| P42/nmc (No. 137) | tetragonal | 2.25 | 0.0450 | -5.519 | 5.30 |
| — | — | 1.63 | 0.1050 | -2.049 | — |
| — | — | 0.78 | 0.5219 | -1.632 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 5.13 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.01 |
| P42/nmc (No. 137) | tetragonal | — | — | — | 5.49 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.86 |
Applications
Where Sn2OF2 is used.
Frequently Asked Questions
Common questions about Sn2OF2, answered from cross-validated data.
What is Sn2OF2?
Sn2OF2 is a thermodynamically stable, semiconducting transparent conducting oxide used in the study of advanced optoelectronic materials.
What is Sn2OF2 used for?
What is the band gap of Sn2OF2?
Is Sn2OF2 a metal, semiconductor, or insulator?
Is Sn2OF2 thermodynamically stable?
What is the crystal structure of Sn2OF2?
What is the density of Sn2OF2?
How many polymorphs of Sn2OF2 are known?
What elements does Sn2OF2 contain?
Where does the data for Sn2OF2 come from?
How It Compares
Within the transparent conducting oxides class.
While common transparent conducting oxides like ZnO and BaSnO3 are widely utilized for their established electrical properties, Sn2OF2 represents a more specialized, complex structural variant within the class. Unlike the binary oxides or simpler spinels like ZnGa2O4, the inclusion of fluorine in the Sn2OF2 lattice provides a unique chemical environment that differentiates its electronic character from its more conventional counterparts.
Related Compounds
Other Transparent Conducting Oxides in the database.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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