B2F3
This compound is a binary inorganic substance composed of boron and fluorine. It is primarily studied in the context of specialized chemical research and synthetic inorganic chemistry.
BF
Overview
Key Properties
Cross-validated computational properties for B2F3, aggregated across 2 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.
2.43 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.
0.168 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
2 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for B2F3, 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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 2.43 | 0.1684 | -6.988 | 1.77 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.16 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.89 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.08 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.16 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.82 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.07 |
| R3m (No. 160) | Trigonal | — | — | — | 4.02 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.09 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.89 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.28 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.09 |
Uses
Applications
Where B2F3 is used.
Chemical researchSynthetic chemistry
Reference
Frequently Asked Questions
Common questions about B2F3, answered from cross-validated data.
What is B2F3?
This compound is a binary inorganic substance composed of boron and fluorine. It is primarily studied in the context of specialized chemical research and synthetic inorganic chemistry.
More questions
What is B2F3 used for?
B2F3 is used in chemical research and synthetic chemistry.
What is the band gap of B2F3?
B2F3 has a DFT-computed band gap of 2.43 eV across 13 reported structures.
Is B2F3 a metal, semiconductor, or insulator?
With a band gap up to 2.43 eV it is a semiconductor.
Is B2F3 thermodynamically stable?
B2F3 has a lowest energy above hull of 0.168 eV/atom (above hull).
What is the crystal structure of B2F3?
The lowest-energy reported polymorph of B2F3 is monoclinic symmetry, space group P2/c (No. 13).
What is the density of B2F3?
The computed density of the ground-state structure of B2F3 is 1.77 g/cm³.
How many polymorphs of B2F3 are known?
13 structures of B2F3 are reported across 2 databases, spanning 6 distinct space groups.
What elements does B2F3 contain?
B2F3 contains B and F (2 elements).
Where does the data for B2F3 come from?
B2F3 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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