BiClO
Bismuth oxychloride · Bismuth subchloride, Bismuthyl chloride
BiClO is a stable, semiconducting bismuth oxyhalide widely used for its unique optical properties in pigments and cosmetic formulations.
About Bismuth oxychloride
BiClO is a thermodynamically stable inorganic compound that exists on the convex hull, indicating a high degree of structural robustness. As a semiconducting material, it exhibits unique electronic properties that make it a subject of significant interest in materials science research. Its ability to maintain structural integrity across numerous reported configurations highlights its versatility in various chemical environments. The compound is widely recognized for its layered crystal structure, which contributes to its distinct physical characteristics and performance in technical applications. It serves as a foundational material in specialized industries where its optical and structural properties can be leveraged for high-performance outcomes.
Key Properties
Cross-validated computational properties for Bismuth oxychloride, 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 BiClO. 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 BiClO, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 2.87 | 0.0000 | -1.398 | — |
| — | — | 2.66 | 0.0000 | -1.517 | — |
| P4/nmm (No. 129) | tetragonal | 2.57 | 0.0396 | -5.053 | 7.61 |
| — | — | 3.23 | 0.0690 | -1.448 | — |
| — | — | 2.51 | 0.1421 | -1.375 | — |
| R-3m (No. 166) | trigonal | 2.50 | 0.1679 | -1.231 | — |
| — | — | 2.43 | 0.2409 | -1.276 | — |
| Pm (No. 6) | monoclinic | 0.00 | 0.7957 | -0.603 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 1.2723 | -0.126 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 1.5334 | 0.135 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.39 |
| Cm (No. 8) | monoclinic | — | — | — | 6.83 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BiClO.
Applications
Where Bismuth oxychloride is used.
Frequently Asked Questions
Common questions about Bismuth oxychloride, answered from cross-validated data.
What is BiClO?
BiClO is a stable, semiconducting bismuth oxyhalide widely used for its unique optical properties in pigments and cosmetic formulations.
What is BiClO used for?
What is the band gap of BiClO?
Is BiClO a metal, semiconductor, or insulator?
Is BiClO thermodynamically stable?
What is the crystal structure of BiClO?
How many polymorphs of BiClO are known?
How is BiClO synthesized?
What elements does BiClO contain?
Where does the data for BiClO come from?
How It Compares
As a standalone member of its structural group, BiClO serves as a benchmark for bismuth-based oxyhalides. Its position on the convex hull confirms its status as a highly stable and reliable material, setting the standard for the synthesis and application of related bismuth-containing semiconductors.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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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