MoF6
Molybdenum hexafluoride · Molybdenum(VI) fluoride
Molybdenum hexafluoride is a stable, insulating inorganic compound primarily utilized as a chemical precursor for molybdenum deposition.
About Molybdenum hexafluoride
Molybdenum hexafluoride is a binary fluoride compound that exists as a wide-band-gap insulator. Its electronic structure and thermodynamic stability make it a significant subject of study within the field of inorganic chemistry, with numerous structural configurations documented across scientific databases. The compound is valued for its specific chemical reactivity, which facilitates its role as a specialized reagent. It is frequently utilized in industrial settings where precise control over molybdenum deposition is required for high-performance material synthesis.
Key Properties
Cross-validated computational properties for Molybdenum hexafluoride, 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 MoF6. 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 MoF6, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 4.17 | 0.0000 | -5.779 | 3.56 |
| Im-3m (No. 229) | cubic | 4.15 | 0.0000 | -2.546 | — |
| — | — | 3.88 | 0.0000 | -2.696 | — |
| — | — | 3.97 | 0.0099 | -2.686 | — |
| — | — | 3.93 | 0.0189 | -2.677 | — |
| Im-3m (No. 229) | cubic | 4.24 | 0.0304 | -5.748 | 2.74 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.52 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.50 |
| I432 (No. 211) | cubic | — | — | — | 2.90 |
| P1 (No. 1) | triclinic | — | — | — | 3.82 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.04 |
| P-1 (No. 2) | triclinic | — | — | — | 6.10 |
Applications
Where Molybdenum hexafluoride is used.
Patent Landscape
1 patent reference MoF6 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 12122685 | Method for preparing MoF6 based on plasma activation of SF6 | — | — |
Frequently Asked Questions
Common questions about Molybdenum hexafluoride, answered from cross-validated data.
What is MoF6?
Molybdenum hexafluoride is a stable, insulating inorganic compound primarily utilized as a chemical precursor for molybdenum deposition.
What is MoF6 used for?
What is the band gap of MoF6?
Is MoF6 a metal, semiconductor, or insulator?
Is MoF6 thermodynamically stable?
What is the crystal structure of MoF6?
What is the density of MoF6?
How many polymorphs of MoF6 are known?
What elements does MoF6 contain?
Where does the data for MoF6 come from?
How It Compares
As a binary transition metal fluoride, Molybdenum hexafluoride serves as a primary example of high-valent metal fluorides. It occupies a distinct position in the landscape of inorganic chemistry due to its stability and specialized handling requirements, setting a benchmark for the synthesis and behavior of related hexafluoride species.
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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