SbCl5
Antimony pentachloride · Antimony(V) chloride
Antimony pentachloride is a reactive, semiconducting inorganic compound primarily utilized as a potent catalyst and chlorinating agent in chemical manufacturing.
About Antimony pentachloride
Antimony pentachloride is a thermodynamically stable inorganic compound characterized by its semiconducting electronic nature. Its ability to act as a strong Lewis acid makes it a vital reagent in various synthetic pathways, particularly in the production of specialty chemicals and as a catalyst in organic transformations.
Due to its high reactivity and stability, this compound is widely employed in industrial settings for chlorination and polymerization processes. Its role as a versatile chemical intermediate continues to be significant in modern material science and synthetic chemistry.
Key Properties
Cross-validated computational properties for Antimony pentachloride, 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.
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 SbCl5. 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 SbCl5, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.72 | 0.0000 | -3.401 | 2.81 |
| — | — | 1.70 | 0.0000 | -0.945 | — |
| P63/mmc (No. 194) | hexagonal | 1.26 | 0.0000 | -0.592 | — |
| — | — | 1.73 | 0.0049 | -0.940 | — |
| — | — | 1.73 | 0.0083 | -0.936 | — |
| — | — | 1.62 | 0.0086 | -0.936 | — |
| — | — | 1.68 | 0.0099 | -0.935 | — |
| P63/mmc (No. 194) | hexagonal | 1.84 | 0.0138 | -3.387 | 2.50 |
| Cm (No. 8) | monoclinic | — | — | — | 3.22 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 2.55 |
| P1 (No. 1) | triclinic | — | — | — | 3.87 |
| Pm (No. 6) | monoclinic | — | — | — | 6.05 |
Applications
Where Antimony pentachloride is used.
Frequently Asked Questions
Common questions about Antimony pentachloride, answered from cross-validated data.
What is SbCl5?
Antimony pentachloride is a reactive, semiconducting inorganic compound primarily utilized as a potent catalyst and chlorinating agent in chemical manufacturing.
What is SbCl5 used for?
What is the band gap of SbCl5?
Is SbCl5 a metal, semiconductor, or insulator?
Is SbCl5 thermodynamically stable?
What is the crystal structure of SbCl5?
How many polymorphs of SbCl5 are known?
What elements does SbCl5 contain?
Where does the data for SbCl5 come from?
How It Compares
As a primary representative of its chemical group, antimony pentachloride serves as a benchmark for reactivity and stability in its class, often setting the standard for how antimony-based halides interact with organic substrates in industrial applications.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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