MoCl3O
MoCl3O is a metastable semiconducting molybdenum oxychloride used in specialized chemical research and synthesis.
About MoCl3O
MoCl3O is a molybdenum oxychloride characterized by its semiconducting electronic nature. As a metastable compound, it represents a specialized chemical species that requires specific conditions for synthesis and preservation, making it a subject of interest for researchers studying transition metal coordination chemistry.
Its structural diversity is highlighted by multiple reported configurations across various databases. This material serves as a building block in advanced chemical processes, where its unique bonding environment allows it to participate in specific catalytic or synthetic pathways.
Key Properties
Cross-validated computational properties for MoCl3O, 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 MoCl3O. 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 MoCl3O, 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 | 0.71 | 0.0193 | -1.231 | — |
| — | — | 1.01 | 0.0284 | -1.428 | — |
| P21/c (No. 14) | monoclinic | 0.71 | 0.0335 | -1.217 | — |
| P21/c (No. 14) | monoclinic | 2.45 | 0.4511 | -5.306 | 2.61 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.86 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.64 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.61 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.15 |
Applications
Where MoCl3O is used.
Frequently Asked Questions
Common questions about MoCl3O, answered from cross-validated data.
What is MoCl3O?
MoCl3O is a metastable semiconducting molybdenum oxychloride used in specialized chemical research and synthesis.
What is MoCl3O used for?
What is the band gap of MoCl3O?
Is MoCl3O a metal, semiconductor, or insulator?
Is MoCl3O thermodynamically stable?
What is the crystal structure of MoCl3O?
How many polymorphs of MoCl3O are known?
What elements does MoCl3O contain?
Where does the data for MoCl3O come from?
How It Compares
As a distinct molybdenum oxychloride, MoCl3O occupies a unique niche in the landscape of inorganic halides and oxides. Without direct structural siblings in this specific class, it stands as a singular example of how molybdenum can balance halogen and oxygen coordination to achieve a semiconducting state.
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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