MoCl4O
MoCl4O is a semiconducting molybdenum oxychloride used primarily as a specialized chemical reagent in inorganic synthesis.
About MoCl4O
MoCl4O is a semiconducting molybdenum oxychloride compound characterized by a complex arrangement of chlorine and oxygen atoms around the central metal center. Its electronic properties and chemical composition make it a subject of interest for researchers studying transition metal halides and oxides. Because it exists above the thermodynamic hull, this compound is considered metastable, requiring specific conditions for synthesis and handling in laboratory environments. It serves as a precursor or reagent in the synthesis of more complex inorganic frameworks and specialized molybdenum-based materials. Its structural diversity is evidenced by multiple reported configurations across various materials databases, highlighting its significance in fundamental solid-state chemistry research.
Key Properties
Cross-validated computational properties for MoCl4O, 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 MoCl4O. 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 MoCl4O, 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. |
|---|---|---|---|---|---|
| — | — | 1.55 | 0.0000 | -1.372 | — |
| I4 (No. 79) | tetragonal | 1.24 | 0.0000 | -1.159 | — |
| — | — | 1.36 | 0.0152 | -1.357 | — |
| — | — | 1.36 | 0.0160 | -1.356 | — |
| P-1 (No. 2) | triclinic | 1.37 | 0.0281 | -1.131 | — |
| P-1 (No. 2) | triclinic | 1.74 | 0.5326 | -4.735 | 2.32 |
| P-1 (No. 2) | triclinic | — | — | — | 2.93 |
| P-1 (No. 2) | triclinic | — | — | — | 2.32 |
| P-1 (No. 2) | triclinic | — | — | — | 2.83 |
| P-1 (No. 2) | triclinic | — | — | — | 2.35 |
| P-1 (No. 2) | triclinic | — | — | — | 2.49 |
Applications
Where MoCl4O is used.
Frequently Asked Questions
Common questions about MoCl4O, answered from cross-validated data.
What is MoCl4O?
MoCl4O is a semiconducting molybdenum oxychloride used primarily as a specialized chemical reagent in inorganic synthesis.
What is MoCl4O used for?
What is the band gap of MoCl4O?
Is MoCl4O a metal, semiconductor, or insulator?
Is MoCl4O thermodynamically stable?
What is the crystal structure of MoCl4O?
How many polymorphs of MoCl4O are known?
What elements does MoCl4O contain?
Where does the data for MoCl4O come from?
How It Compares
As a unique molybdenum-based oxychloride, MoCl4O occupies a distinct niche in inorganic chemistry. Unlike more common binary molybdenum halides, this compound incorporates oxygen into its coordination sphere, which significantly alters its electronic and structural behavior compared to simpler transition metal salts.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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