BCl2
This compound is a boron halide radical that exists primarily as a transient species in chemical reactions. It is studied in the context of chemical vapor deposition and plasma processing for the synthesis of advanced materials.
BCl
Overview
Key Properties
Cross-validated computational properties for BCl2, 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.
2.92 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.
0.116 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
75
3 databases, 21 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BCl2, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 2.92 | 0.1163 | -7.361 | 1.50 |
| P2 (No. 3) | Monoclinic | — | — | — | 4.03 |
| P1 (No. 1) | Triclinic | — | — | — | 4.23 |
| P4mm (No. 99) | Tetragonal | — | — | — | 2.47 |
| P4mm (No. 99) | Tetragonal | — | — | — | 2.93 |
| P3m1 (No. 156) | Trigonal | — | — | — | 4.22 |
| P1 (No. 1) | Triclinic | — | — | — | 2.37 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.52 |
| Pbca (No. 61) | Orthorhombic | — | — | — | 1.53 |
| Pbca (No. 61) | Orthorhombic | — | — | — | 1.51 |
| P1 (No. 1) | Triclinic | — | — | — | 3.94 |
| P1 (No. 1) | Triclinic | — | — | — | 1.97 |
Uses
Applications
Where BCl2 is used.
Chemical vapor depositionPlasma etchingMaterials science research
Reference
Frequently Asked Questions
Common questions about BCl2, answered from cross-validated data.
What is BCl2?
This compound is a boron halide radical that exists primarily as a transient species in chemical reactions. It is studied in the context of chemical vapor deposition and plasma processing for the synthesis of advanced materials.
More questions
What is BCl2 used for?
BCl2 is used in chemical vapor deposition, plasma etching, and materials science research.
What is the band gap of BCl2?
BCl2 has a DFT-computed band gap of 2.92 eV across 75 reported structures.
Is BCl2 a metal, semiconductor, or insulator?
With a band gap up to 2.92 eV it is a semiconductor.
Is BCl2 thermodynamically stable?
BCl2 has a lowest energy above hull of 0.116 eV/atom (above hull).
What is the crystal structure of BCl2?
The lowest-energy reported polymorph of BCl2 is orthorhombic symmetry, space group Pbca (No. 61).
What is the density of BCl2?
The computed density of the ground-state structure of BCl2 is 1.50 g/cm³.
How many polymorphs of BCl2 are known?
75 structures of BCl2 are reported across 3 databases, spanning 21 distinct space groups.
What elements does BCl2 contain?
BCl2 contains B and Cl (2 elements).
Where does the data for BCl2 come from?
BCl2 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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