NiCl2
Nickel(II) chloride · Nickel dichloride
Nickel(II) chloride is a stable, metallic inorganic compound frequently used as a chemical precursor and catalyst in industrial manufacturing.
About Nickel(II) chloride
Nickel(II) chloride is a robust, thermodynamically stable inorganic compound that exists firmly on the convex hull. Its metallic electronic character distinguishes it within its chemical family, reflecting a unique arrangement of nickel and chlorine atoms that facilitates its role as a versatile precursor in materials science.
Due to its high structural diversity, this compound is extensively documented across multiple databases. It serves as a vital building block in chemical synthesis and electroplating, where its stability and chemical reactivity are leveraged to produce high-performance nickel-based materials and catalysts.
Key Properties
Cross-validated computational properties for Nickel(II) chloride, 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 NiCl2. 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 NiCl2, 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. |
|---|---|---|---|---|---|
| — | — | 0.97 | 0.0000 | -0.845 | — |
| R-3m (No. 166) | trigonal | 0.78 | 0.0000 | -0.624 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | -4.196 | 3.46 |
| — | — | 0.96 | 0.0098 | -0.835 | — |
| — | — | 1.05 | 0.0112 | -0.834 | — |
| — | — | 0.60 | 0.0976 | -0.747 | — |
| — | — | 0.72 | 0.1194 | -0.726 | — |
| — | — | 0.00 | 0.1220 | -0.723 | — |
| — | — | 0.00 | 0.1255 | -0.720 | — |
| — | — | 0.00 | 0.1351 | -0.710 | — |
| — | — | 0.00 | 0.1530 | -0.692 | — |
| — | — | 0.00 | 0.1689 | -0.676 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting NiCl2.
Applications
Where Nickel(II) chloride is used.
Patent Landscape
2 patents reference NiCl2 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4508799 | Cell with NiCl.sub.2 cathode | — | — |
| 5573873 | Long life NA/NiCl.sub.2 cells | — | — |
Frequently Asked Questions
Common questions about Nickel(II) chloride, answered from cross-validated data.
What is NiCl2?
Nickel(II) chloride is a stable, metallic inorganic compound frequently used as a chemical precursor and catalyst in industrial manufacturing.
What is NiCl2 used for?
What is the band gap of NiCl2?
Is NiCl2 a metal, semiconductor, or insulator?
Is NiCl2 thermodynamically stable?
What is the crystal structure of NiCl2?
How many polymorphs of NiCl2 are known?
How is NiCl2 synthesized?
What elements does NiCl2 contain?
Where does the data for NiCl2 come from?
How It Compares
As a fundamental inorganic halide, Nickel(II) chloride serves as a benchmark for stability and structural complexity among transition metal chlorides. Its position on the convex hull ensures it remains a reliable and predictable component for industrial processes compared to less stable metallic halide counterparts.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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