C6Cl14Mo2O2S4
This compound is a complex organometallic cluster containing molybdenum, sulfur, and chlorine atoms. It is primarily utilized in specialized chemical research as a precursor for synthesizing molybdenum-based materials and as a catalyst component in organic synthesis.
Key Properties
Cross-validated computational properties for C6Cl14Mo2O2S4, 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 C6Cl14Mo2O2S4, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 0.67 | 0.1492 | -5.409 | 2.06 |
| — | — | — | — | — | 2.02 |
| Pc (No. 7) | — | — | — | — | — |
| — | — | — | — | — | 2.02 |
Applications
Where C6Cl14Mo2O2S4 is used.
Frequently Asked Questions
Common questions about C6Cl14Mo2O2S4, answered from cross-validated data.
What is C6Cl14Mo2O2S4?
This compound is a complex organometallic cluster containing molybdenum, sulfur, and chlorine atoms. It is primarily utilized in specialized chemical research as a precursor for synthesizing molybdenum-based materials and as a catalyst component in organic synthesis.
What is C6Cl14Mo2O2S4 used for?
What is the band gap of C6Cl14Mo2O2S4?
Is C6Cl14Mo2O2S4 a metal, semiconductor, or insulator?
Is C6Cl14Mo2O2S4 thermodynamically stable?
What is the crystal structure of C6Cl14Mo2O2S4?
What is the density of C6Cl14Mo2O2S4?
How many polymorphs of C6Cl14Mo2O2S4 are known?
What elements does C6Cl14Mo2O2S4 contain?
Where does the data for C6Cl14Mo2O2S4 come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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