BiCl3
Bismuth trichloride · Bismuth(III) chloride, Butter of bismuth
Bismuth trichloride is a stable, insulating bismuth-based salt frequently employed as a Lewis acid catalyst in chemical synthesis.
About Bismuth trichloride
Bismuth trichloride is a thermodynamically stable inorganic halide that exists as a wide-gap insulator. It is a well-characterized compound with numerous documented structural variations, reflecting its significance in fundamental coordination chemistry and materials research. Its unique electronic properties make it a valuable reagent in laboratory and industrial settings. The compound is widely utilized as a starting material for the synthesis of other bismuth-based compounds and as a catalyst in various organic transformations. Its ability to act as a mild Lewis acid allows for selective chemical reactions, contributing to its role in the development of new synthetic methodologies.
Key Properties
Cross-validated computational properties for Bismuth trichloride, aggregated across 5 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 BiCl3. 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 BiCl3, 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. |
|---|---|---|---|---|---|
| — | — | 3.40 | 0.0000 | -1.264 | — |
| Pnma (No. 62) | orthorhombic | 3.39 | 0.0000 | -3.751 | 4.79 |
| Pnma (No. 62) | orthorhombic | 3.05 | 0.0000 | -0.985 | — |
| — | — | 3.30 | 0.0005 | -1.264 | — |
| — | — | 3.22 | 0.0012 | -1.263 | — |
| — | — | 3.29 | 0.0024 | -1.262 | — |
| C2/m (No. 12) | monoclinic | 2.83 | 0.0086 | -0.976 | — |
| Pmmn (No. 59) | orthorhombic | 2.28 | 0.0146 | -0.970 | — |
| Pmmn (No. 59) | orthorhombic | 2.28 | 0.0148 | -0.970 | — |
| — | — | 2.43 | 0.0322 | -1.232 | — |
| — | — | 3.04 | 0.0451 | -1.219 | — |
| — | — | 3.00 | 0.0459 | -1.218 | — |
Applications
Where Bismuth trichloride is used.
Frequently Asked Questions
Common questions about Bismuth trichloride, answered from cross-validated data.
What is BiCl3?
Bismuth trichloride is a stable, insulating bismuth-based salt frequently employed as a Lewis acid catalyst in chemical synthesis.
What is BiCl3 used for?
What is the band gap of BiCl3?
Is BiCl3 a metal, semiconductor, or insulator?
Is BiCl3 thermodynamically stable?
How many polymorphs of BiCl3 are known?
What elements does BiCl3 contain?
Where does the data for BiCl3 come from?
How It Compares
As a prominent bismuth halide, this compound serves as a cornerstone for understanding the reactivity and structural behavior of heavy p-block metal salts. Its high thermodynamic stability and well-defined insulating nature distinguish it as a reliable precursor compared to more volatile or reactive metal halides.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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