NiBr2
nickel(II) bromide · nickel dibromide
Nickel(II) bromide is a crystalline inorganic compound that typically appears as a yellow or brownish solid. It is primarily utilized as a precursor in chemical synthesis and as a catalyst component in various organic reactions.
BrNi
Overview
Key Properties
Cross-validated computational properties for nickel(II) bromide, 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.
0.76 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.
30
3 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NiBr2, 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-3m (No. 166) | trigonal | 0.00 | 0.0000 | -3.770 | 4.77 |
| R-3m (No. 166) | trigonal | 0.76 | 0.4829 | -3.287 | 0.20 |
| P21/c (No. 14) | Monoclinic | — | — | — | 5.29 |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.60 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.43 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.65 |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.61 |
| C2/c (No. 15) | Monoclinic | — | — | — | 6.43 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.49 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.87 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.52 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.94 |
Uses
Applications
Where nickel(II) bromide is used.
chemical synthesiscatalysiselectroplatingpreparation of nickel complexes
Reference
Frequently Asked Questions
Common questions about nickel(II) bromide, answered from cross-validated data.
What is NiBr2?
Nickel(II) bromide is a crystalline inorganic compound that typically appears as a yellow or brownish solid. It is primarily utilized as a precursor in chemical synthesis and as a catalyst component in various organic reactions.
More questions
What is NiBr2 used for?
nickel(II) bromide (NiBr2) is used in chemical synthesis, catalysis, electroplating, and preparation of nickel complexes.
What is the band gap of NiBr2?
nickel(II) bromide (NiBr2) has a DFT-computed band gap of 0.76 eV across 30 reported structures.
Is NiBr2 a metal, semiconductor, or insulator?
With a band gap up to 0.76 eV it is a semiconductor.
Is NiBr2 thermodynamically stable?
Yes — nickel(II) bromide (NiBr2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NiBr2?
The lowest-energy reported polymorph of nickel(II) bromide (NiBr2) is trigonal symmetry, space group R-3m (No. 166).
What is the density of NiBr2?
The computed density of the ground-state structure of nickel(II) bromide (NiBr2) is 4.77 g/cm³.
How many polymorphs of NiBr2 are known?
30 structures of NiBr2 are reported across 3 databases, spanning 10 distinct space groups.
What elements does NiBr2 contain?
nickel(II) bromide (NiBr2) contains Br and Ni (2 elements).
Where does the data for NiBr2 come from?
NiBr2 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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