BiF4
BiF4 is a metastable semiconducting bismuth fluoride compound characterized by a high degree of structural diversity.
About BiF4
BiF4 is a bismuth-based fluoride compound that exhibits semiconducting electronic behavior. As a metastable phase, it represents a complex structural arrangement within the bismuth-fluorine chemical system, offering researchers a unique case study in non-equilibrium inorganic chemistry.
Its significance lies in its potential for specialized electronic applications where specific bismuth-fluorine interactions are required. Given the extensive number of reported structural variations, this compound serves as a critical point of interest for understanding phase stability and bonding in high-oxidation state bismuth fluorides.
Key Properties
Cross-validated computational properties for BiF4, 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 BiF4. 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 BiF4, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 1.28 | 0.0046 | -2.115 | — |
| C2 (No. 5) | monoclinic | 1.28 | 0.0046 | -2.115 | — |
| I4/mmm (No. 139) | tetragonal | 0.66 | 0.0759 | -4.620 | 5.95 |
| P1 (No. 1) | triclinic | — | — | — | 5.07 |
| P1 (No. 1) | triclinic | — | — | — | 5.14 |
| P1 (No. 1) | triclinic | — | — | — | 7.69 |
| P1 (No. 1) | triclinic | — | — | — | 5.97 |
| P1 (No. 1) | triclinic | — | — | — | 5.46 |
| P1 (No. 1) | triclinic | — | — | — | 5.39 |
| P1 (No. 1) | triclinic | — | — | — | 4.31 |
| P1 (No. 1) | triclinic | — | — | — | 4.79 |
| P-1 (No. 2) | triclinic | — | — | — | 5.14 |
Applications
Where BiF4 is used.
Frequently Asked Questions
Common questions about BiF4, answered from cross-validated data.
What is BiF4?
BiF4 is a metastable semiconducting bismuth fluoride compound characterized by a high degree of structural diversity.
What is BiF4 used for?
What is the band gap of BiF4?
Is BiF4 a metal, semiconductor, or insulator?
Is BiF4 thermodynamically stable?
What is the crystal structure of BiF4?
What is the density of BiF4?
How many polymorphs of BiF4 are known?
What elements does BiF4 contain?
Where does the data for BiF4 come from?
How It Compares
As a unique inorganic compound, BiF4 occupies a specialized niche in materials science, serving as a distinct example of a metastable semiconductor that challenges standard structural predictions for the bismuth-fluorine binary system.
Data sources & attribution
- 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.
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