MoF4
Molybdenum tetrafluoride is a binary inorganic compound composed of molybdenum and fluorine. It is primarily utilized as a precursor in chemical synthesis and research involving molybdenum-based materials.
FMo
Overview
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.
1.19–3.13 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.
0.031 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
51
3 databases, 17 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.19 | 0.0309 | -10.282 | 4.51 |
| P1 (No. 1) | triclinic | 3.13 | 0.0477 | -10.265 | 3.92 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.28 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.23 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 4.78 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 4.71 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 4.73 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.95 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.07 |
| I-42m (No. 121) | Tetragonal | — | — | — | 3.99 |
| Fmmm (No. 69) | Orthorhombic | — | — | — | 4.48 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.77 |
Uses
Applications
Where MoF4 is used.
Chemical synthesisMaterials science researchPrecursor for molybdenum compounds
Reference
Frequently Asked Questions
Common questions about MoF4, answered from cross-validated data.
What is MoF4?
Molybdenum tetrafluoride is a binary inorganic compound composed of molybdenum and fluorine. It is primarily utilized as a precursor in chemical synthesis and research involving molybdenum-based materials.
More questions
What is MoF4 used for?
MoF4 is used in chemical synthesis, materials science research, and precursor for molybdenum compounds.
What is the band gap of MoF4?
MoF4 has a DFT-computed band gap of 1.19–3.13 eV across 51 reported structures.
Is MoF4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.13 eV it is an insulator / wide-band-gap material.
Is MoF4 thermodynamically stable?
MoF4 has a lowest energy above hull of 0.031 eV/atom (metastable).
What is the crystal structure of MoF4?
The lowest-energy reported polymorph of MoF4 is triclinic symmetry, space group P1 (No. 1).
What is the density of MoF4?
The computed density of the ground-state structure of MoF4 is 4.51 g/cm³.
How many polymorphs of MoF4 are known?
51 structures of MoF4 are reported across 3 databases, spanning 17 distinct space groups.
What elements does MoF4 contain?
MoF4 contains F and Mo (2 elements).
Where does the data for MoF4 come from?
MoF4 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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