RhCl3
Rhodium(III) chloride · Rhodium trichloride
Rhodium(III) chloride is a stable, semiconducting rhodium compound widely employed as a versatile catalyst and precursor in chemical synthesis.
About Rhodium(III) chloride
Rhodium(III) chloride is a key inorganic compound within the platinum-group catalyst family. It is recognized for its thermodynamic stability, existing reliably on the convex hull, and serves as a fundamental building block for the synthesis of various rhodium-based coordination complexes.
As a semiconducting material with significant structural diversity, it is highly valued in catalytic applications. Its ability to facilitate complex chemical transformations makes it an essential reagent in both laboratory research and large-scale industrial manufacturing processes.
Key Properties
Cross-validated computational properties for Rhodium(III) chloride, 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 RhCl3. 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 RhCl3, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.52 | 0.0000 | -4.308 | 3.79 |
| C2/m (No. 12) | monoclinic | 1.48 | 0.0000 | -0.662 | — |
| — | — | 1.47 | 0.0000 | -0.894 | — |
| — | — | 1.56 | 0.0004 | -0.893 | — |
| — | — | 1.32 | 0.0331 | -0.861 | — |
| — | — | 0.43 | 0.1309 | -0.763 | — |
| — | — | 0.53 | 0.1322 | -0.762 | — |
| — | — | 0.40 | 0.2338 | -0.660 | — |
| — | — | 0.00 | 0.2505 | -0.643 | — |
| — | — | 0.00 | 0.5597 | -0.334 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.6597 | -0.002 | — |
| — | — | 0.00 | 1.1883 | 0.295 | — |
Applications
Where Rhodium(III) chloride is used.
Frequently Asked Questions
Common questions about Rhodium(III) chloride, answered from cross-validated data.
What is RhCl3?
Rhodium(III) chloride is a stable, semiconducting rhodium compound widely employed as a versatile catalyst and precursor in chemical synthesis.
What is RhCl3 used for?
What is the band gap of RhCl3?
Is RhCl3 a metal, semiconductor, or insulator?
Is RhCl3 thermodynamically stable?
What is the crystal structure of RhCl3?
What is the density of RhCl3?
How many polymorphs of RhCl3 are known?
What elements does RhCl3 contain?
Where does the data for RhCl3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike metallic platinum-group alloys such as LaRh or BaPd, which are characterized by their conductive metallic nature, RhCl3 functions as a semiconducting halide. While its siblings in the class often focus on structural alloying or solid-state electronic applications, RhCl3 is primarily utilized for its chemical reactivity and role as a precursor in catalytic synthesis.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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