MoF4
MoF4 is a metastable, wide-gap insulating binary fluoride of molybdenum used primarily in materials research.
About MoF4
MoF4 is a binary fluoride compound featuring molybdenum in a lower oxidation state. As a wide-gap insulating material, it exhibits distinct electronic properties that differentiate it from more common metallic molybdenum compounds. Its metastable nature makes it a subject of significant interest for researchers investigating the complex phase space of transition metal halides.
Due to its structural complexity, this compound has been documented across numerous crystallographic studies. Its behavior under various conditions provides insight into the stability limits of molybdenum-fluorine bonding, serving as a critical reference point for understanding the synthesis and reactivity of transition metal fluorides.
Key Properties
Cross-validated computational properties for MoF4, 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 MoF4. 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 MoF4, 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. |
|---|---|---|---|---|---|
| — | — | 0.57 | 0.0073 | -2.560 | — |
| P1 (No. 1) | triclinic | 1.19 | 0.0309 | -10.282 | 4.51 |
| — | — | 0.00 | 0.0413 | -2.526 | — |
| P1 (No. 1) | triclinic | 0.57 | 0.0465 | -2.426 | — |
| P1 (No. 1) | triclinic | 3.16 | 0.0477 | -6.340 | 3.92 |
| — | — | 0.00 | 0.0855 | -2.481 | — |
| — | — | 0.00 | 0.1149 | -2.452 | — |
| Cm (No. 8) | monoclinic | — | — | — | 4.25 |
| P1 (No. 1) | triclinic | — | — | — | 4.34 |
| P-1 (No. 2) | triclinic | — | — | — | 8.00 |
| Cm (No. 8) | monoclinic | — | — | — | 4.82 |
| Fmmm (No. 69) | orthorhombic | — | — | — | 4.48 |
Applications
Where MoF4 is used.
Frequently Asked Questions
Common questions about MoF4, answered from cross-validated data.
What is MoF4?
MoF4 is a metastable, wide-gap insulating binary fluoride of molybdenum used primarily in materials research.
What is MoF4 used for?
What is the band gap of MoF4?
Is MoF4 a metal, semiconductor, or insulator?
Is MoF4 thermodynamically stable?
How many polymorphs of MoF4 are known?
What elements does MoF4 contain?
Where does the data for MoF4 come from?
How It Compares
As a unique member of the transition metal fluoride family, MoF4 occupies a specialized niche where its metastable electronic character distinguishes it from more thermodynamically stable binary fluorides. It serves as a fundamental case study for exploring the structural diversity inherent in molybdenum-based systems.
Data sources & attribution
- 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)
- 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.
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