UOF4
uranium oxytetrafluoride
Uranium oxytetrafluoride is a chemical compound containing uranium, oxygen, and fluorine. It is primarily encountered as an intermediate product in the processing and enrichment of uranium compounds.
FOU
Overview
Key Properties
Cross-validated computational properties for UOF4, 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.
1.95–2.47 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.
0.025 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
9
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for UOF4, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 2.47 | 0.0246 | -7.640 | 5.75 |
| I-42d (No. 122) | tetragonal | 1.95 | 0.0940 | -7.570 | 5.31 |
| R3m (No. 160) | — | — | — | — | — |
| R3m (No. 160) | Trigonal | — | — | — | 5.40 |
| I-42d (No. 122) | Tetragonal | — | — | — | 5.31 |
| R3m (No. 160) | Trigonal | — | — | — | 5.49 |
| R3m (No. 160) | Trigonal | — | — | — | 5.71 |
| I-42d (No. 122) | Tetragonal | — | — | — | 5.39 |
| I-42d (No. 122) | Tetragonal | — | — | — | 5.58 |
Uses
Applications
Where UOF4 is used.
nuclear fuel cycle researchuranium processingfluorination chemistry
Reference
Frequently Asked Questions
Common questions about UOF4, answered from cross-validated data.
What is UOF4?
Uranium oxytetrafluoride is a chemical compound containing uranium, oxygen, and fluorine. It is primarily encountered as an intermediate product in the processing and enrichment of uranium compounds.
More questions
What is UOF4 used for?
UOF4 is used in nuclear fuel cycle research, uranium processing, and fluorination chemistry.
What is the band gap of UOF4?
UOF4 has a DFT-computed band gap of 1.95–2.47 eV across 9 reported structures.
Is UOF4 a metal, semiconductor, or insulator?
With a band gap up to 2.47 eV it is a semiconductor.
Is UOF4 thermodynamically stable?
UOF4 has a lowest energy above hull of 0.025 eV/atom (near hull (likely stable)).
What is the crystal structure of UOF4?
The lowest-energy reported polymorph of UOF4 is trigonal symmetry, space group R3m (No. 160).
What is the density of UOF4?
The computed density of the ground-state structure of UOF4 is 5.75 g/cm³.
How many polymorphs of UOF4 are known?
9 structures of UOF4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does UOF4 contain?
UOF4 contains F, O, and U (3 elements).
Where does the data for UOF4 come from?
UOF4 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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