NiF2
nickel(II) fluoride · nickel difluoride
Nickel(II) fluoride is a stable, insulating inorganic compound commonly utilized as a chemical reagent and precursor in industrial processes.
About nickel(II) fluoride
Nickel(II) fluoride is a robust inorganic compound characterized by its insulating electronic nature. As a thermodynamically stable material, it occupies a secure position on the convex hull, indicating significant structural integrity under ambient conditions. Its extensive documentation across multiple databases reflects its established role in materials science research. This compound serves as a critical precursor in various chemical processes, leveraging its stable fluoride framework to facilitate complex reactions. Its insulating properties make it an interesting subject for studies involving dielectric materials and specialized chemical reagents.
Key Properties
Cross-validated computational properties for nickel(II) fluoride, 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 NiF2. 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 NiF2, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 4.91 | 0.0000 | -5.520 | 4.86 |
| — | — | 0.73 | 0.0000 | -1.925 | — |
| Pnnm (No. 58) | orthorhombic | 0.47 | 0.0000 | -1.775 | — |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0008 | -5.520 | 4.86 |
| — | — | 0.89 | 0.0042 | -1.921 | — |
| — | — | 0.60 | 0.0076 | -1.918 | — |
| — | — | 0.00 | 0.0102 | -1.915 | — |
| — | — | 0.00 | 0.0461 | -1.879 | — |
| — | — | 0.59 | 0.0491 | -1.876 | — |
| — | — | 1.44 | 0.0685 | -1.857 | — |
| — | — | 0.75 | 0.0733 | -1.852 | — |
| — | — | 1.33 | 0.0783 | -1.847 | — |
Applications
Where nickel(II) fluoride is used.
Frequently Asked Questions
Common questions about nickel(II) fluoride, answered from cross-validated data.
What is NiF2?
Nickel(II) fluoride is a stable, insulating inorganic compound commonly utilized as a chemical reagent and precursor in industrial processes.
What is NiF2 used for?
What is the band gap of NiF2?
Is NiF2 a metal, semiconductor, or insulator?
Is NiF2 thermodynamically stable?
What is the crystal structure of NiF2?
What is the density of NiF2?
How many polymorphs of NiF2 are known?
What elements does NiF2 contain?
Where does the data for NiF2 come from?
How It Compares
As a primary fluoride of nickel, this compound serves as a fundamental reference point for understanding the structural and chemical behavior of transition metal halides. It represents a stable and well-characterized example of its class, providing a baseline for the development of more complex fluorinated materials.
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)
- 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)
- 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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