NiF4
NiF4 is a semiconducting nickel fluoride compound that is thermodynamically unstable and exists in a variety of structural forms.
About NiF4
NiF4 is a binary nickel fluoride compound characterized by its semiconducting electronic nature. Despite its simple chemical composition, it exhibits significant structural diversity, as evidenced by the numerous distinct configurations identified in materials databases.
Due to its position above the thermodynamic hull, this compound is considered inherently unstable under standard conditions. Its study remains a niche but important area for researchers investigating high-oxidation state transition metal fluorides and the limits of chemical synthesis.
Key Properties
Cross-validated computational properties for NiF4, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for NiF4, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 0.90 | 0.1731 | -6.259 | 2.96 |
| Immm (No. 71) | Orthorhombic | — | — | — | 3.37 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 3.76 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 3.94 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 3.59 |
| P1 (No. 1) | Triclinic | — | — | — | 3.66 |
| P1 (No. 1) | Triclinic | — | — | — | 3.87 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.43 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.10 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.70 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.15 |
| Immm (No. 71) | Orthorhombic | — | — | — | 3.50 |
Applications
Where NiF4 is used.
Frequently Asked Questions
Common questions about NiF4, answered from cross-validated data.
What is NiF4?
NiF4 is a semiconducting nickel fluoride compound that is thermodynamically unstable and exists in a variety of structural forms.
What is NiF4 used for?
What is the band gap of NiF4?
Is NiF4 a metal, semiconductor, or insulator?
Is NiF4 thermodynamically stable?
What is the crystal structure of NiF4?
What is the density of NiF4?
How many polymorphs of NiF4 are known?
What elements does NiF4 contain?
Where does the data for NiF4 come from?
How It Compares
As a rare and highly reactive binary fluoride, NiF4 occupies a unique space in materials science. Unlike more common and stable nickel-based compounds, its tendency to exist in metastable states makes it a challenging subject for experimental characterization and theoretical modeling.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
Analyze NiF4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →