NF2
difluoroamino radical
This compound is a highly reactive radical species containing nitrogen and fluorine. It is primarily studied in the context of chemical kinetics and high-energy propellant research due to its unstable nature.
FN
Overview
Key Properties
Cross-validated computational properties for NF2, 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.
3.04 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.
7
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NF2, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.04 | 0.0000 | -5.199 | 1.92 |
| P1 (No. 1) | triclinic | 0.00 | 0.0000 | -4.388 | 1.58 |
| P1 (No. 1) | Triclinic | — | — | — | 1.58 |
| P1 (No. 1) | Triclinic | — | — | — | 1.64 |
| P1 (No. 1) | Triclinic | — | — | — | 1.60 |
| P6/mmm (No. 191) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
Uses
Applications
Where NF2 is used.
chemical researchpropellant chemistry studies
Reference
Frequently Asked Questions
Common questions about NF2, answered from cross-validated data.
What is NF2?
This compound is a highly reactive radical species containing nitrogen and fluorine. It is primarily studied in the context of chemical kinetics and high-energy propellant research due to its unstable nature.
More questions
What is NF2 used for?
NF2 is used in chemical research and propellant chemistry studies.
What is the band gap of NF2?
NF2 has a DFT-computed band gap of 3.04 eV across 7 reported structures.
Is NF2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.04 eV it is an insulator / wide-band-gap material.
Is NF2 thermodynamically stable?
Yes — NF2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NF2?
The lowest-energy reported polymorph of NF2 is triclinic symmetry, space group P-1 (No. 2).
What is the density of NF2?
The computed density of the ground-state structure of NF2 is 1.92 g/cm³.
How many polymorphs of NF2 are known?
7 structures of NF2 are reported across 3 databases, spanning 4 distinct space groups.
What elements does NF2 contain?
NF2 contains F and N (2 elements).
Where does the data for NF2 come from?
NF2 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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