BiF4
Bismuth tetrafluoride is a binary inorganic compound composed of bismuth and fluorine. It is primarily studied in the context of high-oxidation state bismuth chemistry and as a specialized fluorinating agent in chemical synthesis.
BiF
Overview
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.
0.66 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.
0.076 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
45
3 databases, 14 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.66 | 0.0759 | -16.299 | 5.95 |
| P1 (No. 1) | Triclinic | — | — | — | 5.07 |
| P2 (No. 3) | Monoclinic | — | — | — | 5.79 |
| C2 (No. 5) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 5.97 |
| P1 (No. 1) | Triclinic | — | — | — | 5.46 |
| P222 (No. 16) | Orthorhombic | — | — | — | 5.66 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 10.97 |
| Immm (No. 71) | Orthorhombic | — | — | — | 10.58 |
| P1 (No. 1) | Triclinic | — | — | — | 7.69 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 5.38 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 5.04 |
Uses
Applications
Where BiF4 is used.
Chemical synthesisFluorination reagentMaterials science research
Reference
Frequently Asked Questions
Common questions about BiF4, answered from cross-validated data.
What is BiF4?
Bismuth tetrafluoride is a binary inorganic compound composed of bismuth and fluorine. It is primarily studied in the context of high-oxidation state bismuth chemistry and as a specialized fluorinating agent in chemical synthesis.
More questions
What is BiF4 used for?
BiF4 is used in chemical synthesis, fluorination reagent, and materials science research.
What is the band gap of BiF4?
BiF4 has a DFT-computed band gap of 0.66 eV across 45 reported structures.
Is BiF4 a metal, semiconductor, or insulator?
With a band gap up to 0.66 eV it is a semiconductor.
Is BiF4 thermodynamically stable?
BiF4 has a lowest energy above hull of 0.076 eV/atom (metastable).
What is the crystal structure of BiF4?
The lowest-energy reported polymorph of BiF4 is tetragonal symmetry, space group I4/mmm (No. 139).
What is the density of BiF4?
The computed density of the ground-state structure of BiF4 is 5.95 g/cm³.
How many polymorphs of BiF4 are known?
45 structures of BiF4 are reported across 3 databases, spanning 14 distinct space groups.
What elements does BiF4 contain?
BiF4 contains Bi and F (2 elements).
Where does the data for BiF4 come from?
BiF4 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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