SbO2F
SbO2F is a semiconducting antimony oxyfluoride that is theoretically stable and of interest for its structural diversity.
About SbO2F
SbO2F is a complex inorganic oxyfluoride that exhibits semiconducting electronic properties. Its composition, balancing antimony with oxygen and fluorine, places it in a unique category of materials that bridge the gap between traditional oxides and fluorides.
The compound is considered near-hull in terms of thermodynamic stability, suggesting it is a viable candidate for experimental synthesis. With multiple reported structural configurations across various databases, it represents a versatile subject for study in solid-state chemistry.
Key Properties
Cross-validated computational properties for SbO2F, 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 SbO2F. 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 SbO2F, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 1.42 | 0.0000 | -1.617 | — |
| Cc (No. 9) | monoclinic | 1.33 | 0.0087 | -5.972 | 5.76 |
| C2/c (No. 15) | monoclinic | 1.46 | 0.0112 | -1.606 | — |
| C2/c (No. 15) | monoclinic | 1.44 | 0.0184 | -5.962 | 5.72 |
| Cm (No. 8) | monoclinic | — | — | — | 7.95 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.60 |
| Cc (No. 9) | monoclinic | — | — | — | 6.03 |
| Cc (No. 9) | monoclinic | — | — | — | 5.73 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.68 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.68 |
| Cc (No. 9) | monoclinic | — | — | — | 5.48 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.17 |
Applications
Where SbO2F is used.
Frequently Asked Questions
Common questions about SbO2F, answered from cross-validated data.
What is SbO2F?
SbO2F is a semiconducting antimony oxyfluoride that is theoretically stable and of interest for its structural diversity.
What is SbO2F used for?
What is the band gap of SbO2F?
Is SbO2F a metal, semiconductor, or insulator?
Is SbO2F thermodynamically stable?
What is the crystal structure of SbO2F?
How many polymorphs of SbO2F are known?
What elements does SbO2F contain?
Where does the data for SbO2F come from?
How It Compares
As a distinct oxyfluoride, SbO2F serves as a specialized example of how anionic mixing can tune the electronic behavior of antimony-based compounds. While it lacks direct structural siblings in this specific dataset, it functions as a critical reference point for understanding the stability and electronic modulation of mixed-anion frameworks.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze SbO2F in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →