Ba2F8Ni2
Ba2F8Ni2 is a stable, wide-band-gap insulating material composed of barium, fluorine, and nickel.
About Ba2F8Ni2
Ba2F8Ni2 is a complex inorganic compound characterized by its insulating electronic nature and wide band gap. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration of barium, fluorine, and nickel atoms that maintains structural integrity under standard conditions. Its unique atomic arrangement makes it an interesting subject for fundamental research into insulating fluoride-based materials. The compound is primarily studied for its potential roles in specialized optical or dielectric applications where stable, wide-gap materials are required. Its existence as a well-defined phase highlights the diverse chemistry possible within the barium-nickel-fluorine system.
Key Properties
Cross-validated computational properties for Ba2F8Ni2, 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.
Reported Structures
Lowest-energy structures reported for Ba2F8Ni2, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 4.66 | 0.0000 | -5.943 | 5.17 |
| Cmc21 (No. 36) | — | — | — | — | — |
| Cmc21 (No. 36) | — | — | — | — | — |
| Cmc21 (No. 36) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.29 |
Applications
Where Ba2F8Ni2 is used.
Frequently Asked Questions
Common questions about Ba2F8Ni2, answered from cross-validated data.
What is Ba2F8Ni2?
Ba2F8Ni2 is a stable, wide-band-gap insulating material composed of barium, fluorine, and nickel.
What is Ba2F8Ni2 used for?
What is the band gap of Ba2F8Ni2?
Is Ba2F8Ni2 a metal, semiconductor, or insulator?
Is Ba2F8Ni2 thermodynamically stable?
What is the crystal structure of Ba2F8Ni2?
What is the density of Ba2F8Ni2?
How many polymorphs of Ba2F8Ni2 are known?
What elements does Ba2F8Ni2 contain?
Where does the data for Ba2F8Ni2 come from?
How It Compares
As a distinct phase within the landscape of complex fluorides, Ba2F8Ni2 occupies a stable position that differentiates it from less resilient or metastable compounds. Without direct structural siblings in its immediate class, it serves as a primary reference point for understanding the interplay between alkaline earth metals and transition metal fluorides in insulating frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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