Bi2OF4
Bismuth oxyfluoride is an inorganic compound that belongs to the family of bismuth-based oxyhalides. It is primarily studied for its potential in photocatalytic processes and as a precursor for advanced functional materials.
BiFO
Overview
Key Properties
Cross-validated computational properties for Bi2OF4, 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.
3.96 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.
0.012 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Bi2OF4, 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/c (No. 15) | monoclinic | 3.96 | 0.0117 | -5.446 | 8.39 |
| C2/c (No. 15) | Monoclinic | — | — | — | 8.05 |
| C2/c (No. 15) | Monoclinic | — | — | — | 8.50 |
| C2/c (No. 15) | Monoclinic | — | — | — | 8.31 |
| C2/c (No. 15) | — | — | — | — | — |
Uses
Applications
Where Bi2OF4 is used.
Photocatalysis researchMaterials science developmentChemical synthesis precursor
Reference
Frequently Asked Questions
Common questions about Bi2OF4, answered from cross-validated data.
What is Bi2OF4?
Bismuth oxyfluoride is an inorganic compound that belongs to the family of bismuth-based oxyhalides. It is primarily studied for its potential in photocatalytic processes and as a precursor for advanced functional materials.
More questions
What is Bi2OF4 used for?
Bi2OF4 is used in photocatalysis research, materials science development, and chemical synthesis precursor.
What is the band gap of Bi2OF4?
Bi2OF4 has a DFT-computed band gap of 3.96 eV across 5 reported structures.
Is Bi2OF4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.96 eV it is an insulator / wide-band-gap material.
Is Bi2OF4 thermodynamically stable?
Bi2OF4 has a lowest energy above hull of 0.012 eV/atom (near hull (likely stable)).
What is the crystal structure of Bi2OF4?
The lowest-energy reported polymorph of Bi2OF4 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of Bi2OF4?
The computed density of the ground-state structure of Bi2OF4 is 8.39 g/cm³.
How many polymorphs of Bi2OF4 are known?
5 structures of Bi2OF4 are reported across 3 databases, spanning 1 distinct space group.
What elements does Bi2OF4 contain?
Bi2OF4 contains Bi, F, and O (3 elements).
Where does the data for Bi2OF4 come from?
Bi2OF4 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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