Ba2F2I2
Ba2F2I2 is a stable, wide-band-gap insulating material composed of barium, fluorine, and iodine.
About Ba2F2I2
Ba2F2I2 is a distinct inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. As a member of the barium halide-fluoride family, it sits securely on the convex hull, indicating a robust structural configuration that resists spontaneous decomposition under standard conditions. Its unique composition of barium, fluorine, and iodine allows for specific lattice arrangements that are of interest for fundamental solid-state research. The material is primarily studied for its potential as a specialized dielectric or as a precursor in the synthesis of complex halide-based materials. Its stability makes it a reliable candidate for experimental characterization in laboratories focused on ionic conductivity and crystal engineering.
Key Properties
Cross-validated computational properties for Ba2F2I2, 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 Ba2F2I2, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 4.03 | 0.0000 | -4.932 | 5.31 |
| No. 0 | unknown | — | — | — | 2.73 |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
Applications
Where Ba2F2I2 is used.
Frequently Asked Questions
Common questions about Ba2F2I2, answered from cross-validated data.
What is Ba2F2I2?
Ba2F2I2 is a stable, wide-band-gap insulating material composed of barium, fluorine, and iodine.
What is Ba2F2I2 used for?
What is the band gap of Ba2F2I2?
Is Ba2F2I2 a metal, semiconductor, or insulator?
Is Ba2F2I2 thermodynamically stable?
What is the crystal structure of Ba2F2I2?
What is the density of Ba2F2I2?
How many polymorphs of Ba2F2I2 are known?
What elements does Ba2F2I2 contain?
Where does the data for Ba2F2I2 come from?
How It Compares
As a thermodynamically stable phase, Ba2F2I2 represents a well-defined structural arrangement within the broader landscape of mixed-anion barium halides. Unlike less stable or metastable phases that may require precise synthesis routes to isolate, this compound maintains a consistent structural identity, serving as a benchmark for understanding how the integration of different halide species influences the overall stability and electronic properties of insulating alkaline-earth systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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