MoF3
Molybdenum trifluoride
Molybdenum trifluoride is a binary inorganic compound consisting of molybdenum and fluorine. It is primarily utilized as a chemical reagent in specialized synthetic chemistry and materials research.
FMo
Overview
Key Properties
Cross-validated computational properties for Molybdenum trifluoride, 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.
2.96–3.38 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
164
3 databases, 27 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MoF3, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 3.38 | 0.0000 | -11.410 | 4.59 |
| Pm-3m (No. 221) | cubic | 2.96 | 0.0509 | -11.359 | 3.67 |
| P1 (No. 1) | Triclinic | — | — | — | 4.57 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| R-3c (No. 167) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 4.87 |
| P1 (No. 1) | Triclinic | — | — | — | 6.89 |
| P1 (No. 1) | Triclinic | — | — | — | 6.53 |
| P1 (No. 1) | Triclinic | — | — | — | 2.15 |
| R32 (No. 155) | Trigonal | — | — | — | 3.60 |
| R32 (No. 155) | Trigonal | — | — | — | 3.39 |
Uses
Applications
Where Molybdenum trifluoride is used.
Chemical synthesisMaterials science research
Reference
Frequently Asked Questions
Common questions about Molybdenum trifluoride, answered from cross-validated data.
What is MoF3?
Molybdenum trifluoride is a binary inorganic compound consisting of molybdenum and fluorine. It is primarily utilized as a chemical reagent in specialized synthetic chemistry and materials research.
What is MoF3 used for?
Molybdenum trifluoride (MoF3) is used in chemical synthesis and materials science research.
What is the band gap of MoF3?
Molybdenum trifluoride (MoF3) has a DFT-computed band gap of 2.96–3.38 eV across 164 reported structures.
Is MoF3 a metal, semiconductor, or insulator?
With a wide band gap up to 3.38 eV it is an insulator / wide-band-gap material.
Is MoF3 thermodynamically stable?
Yes — Molybdenum trifluoride (MoF3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of MoF3?
The lowest-energy reported polymorph of Molybdenum trifluoride (MoF3) is trigonal symmetry, space group R-3c (No. 167).
What is the density of MoF3?
The computed density of the ground-state structure of Molybdenum trifluoride (MoF3) is 4.59 g/cm³.
How many polymorphs of MoF3 are known?
164 structures of MoF3 are reported across 3 databases, spanning 27 distinct space groups.
What elements does MoF3 contain?
Molybdenum trifluoride (MoF3) contains F and Mo (2 elements).
Where does the data for MoF3 come from?
MoF3 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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