RhF3
Rhodium trifluoride · Rhodium(III) fluoride
Rhodium trifluoride is a stable, semiconducting rhodium-fluorine compound used primarily in specialized catalytic and chemical synthesis applications.
About Rhodium trifluoride
Rhodium trifluoride is a stable inorganic compound featuring rhodium in a trivalent state. As a semiconducting fluoride, it represents a distinct departure from the metallic nature typically associated with platinum-group alloys, highlighting the versatility of rhodium chemistry in non-metallic environments. Its position on the thermodynamic convex hull signifies high stability, making it a reliable subject for structural and chemical investigations. The compound is frequently studied for its unique electronic properties and its role in advanced fluorination processes where rhodium-based catalysts are required to facilitate specific chemical transformations. Its structural diversity is well-documented, with numerous reported configurations that underscore its importance in solid-state chemistry.
Key Properties
Cross-validated computational properties for Rhodium trifluoride, 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 RhF3. 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 RhF3, 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. |
|---|---|---|---|---|---|
| — | — | 1.02 | 0.0000 | -1.794 | — |
| R-3c (No. 167) | trigonal | 0.93 | 0.0000 | -1.657 | — |
| R-3c (No. 167) | trigonal | 0.87 | 0.0000 | -5.112 | 5.70 |
| — | — | 1.14 | 0.0085 | -1.786 | — |
| — | — | 1.23 | 0.0463 | -1.748 | — |
| — | — | 1.51 | 0.0840 | -1.710 | — |
| P321 (No. 150) | trigonal | 0.57 | 0.1056 | -5.006 | 5.00 |
| P321 (No. 150) | trigonal | 0.52 | 0.1271 | -1.529 | — |
| C2 (No. 5) | monoclinic | 0.00 | 0.1293 | -1.527 | — |
| — | — | 0.72 | 0.1384 | -1.656 | — |
| — | — | 1.75 | 0.1637 | -1.631 | — |
| — | — | 0.00 | 0.1865 | -1.608 | — |
Applications
Where Rhodium trifluoride is used.
Frequently Asked Questions
Common questions about Rhodium trifluoride, answered from cross-validated data.
What is RhF3?
Rhodium trifluoride is a stable, semiconducting rhodium-fluorine compound used primarily in specialized catalytic and chemical synthesis applications.
What is RhF3 used for?
What is the band gap of RhF3?
Is RhF3 a metal, semiconductor, or insulator?
Is RhF3 thermodynamically stable?
What is the crystal structure of RhF3?
What is the density of RhF3?
How many polymorphs of RhF3 are known?
What elements does RhF3 contain?
Where does the data for RhF3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike metallic platinum-group alloys such as LaRh or Ga2Ru, which exhibit typical intermetallic bonding, RhF3 functions as a semiconducting fluoride. While its siblings in the broader platinum-group catalyst class often serve as conductive materials for electrochemical applications, RhF3 provides a specialized chemical environment that is better suited for high-reactivity catalytic pathways where fluoride coordination is essential.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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