MoCl3O
Molybdenum oxotrichloride, Molybdenum(VI) oxytrichloride
Molybdenum oxotrichloride is a reactive inorganic compound that serves as a precursor in the synthesis of various molybdenum-containing materials. It is frequently utilized in chemical research for the preparation of organometallic complexes and as a catalyst component in specialized chemical transformations.
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.
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 | 2.45 | 0.0827 | -5.674 | 2.61 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.61 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.86 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.64 |
| P21/c (No. 14) | — | — | — | — | — |
Applications
Where MoCl3O is used.
Frequently Asked Questions
Common questions about MoCl3O, answered from cross-validated data.
What is MoCl3O?
Molybdenum oxotrichloride is a reactive inorganic compound that serves as a precursor in the synthesis of various molybdenum-containing materials. It is frequently utilized in chemical research for the preparation of organometallic complexes and as a catalyst component in specialized chemical transformations.
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?
What is the density of MoCl3O?
How many polymorphs of MoCl3O are known?
What elements does MoCl3O contain?
Where does the data for MoCl3O come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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