NClO
Nitrosyl chloride · Nitrogen oxychloride
Nitrosyl chloride is a reactive gas that typically appears as a yellow-orange substance. It is primarily utilized in chemical synthesis and as a specialized reagent in organic chemistry processes.
ClNO
Overview
Key Properties
Cross-validated computational properties for Nitrosyl chloride, 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.
1.70–2.07 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
22
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NClO, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.98 | 0.0000 | -5.448 | 1.90 |
| P21/c (No. 14) | monoclinic | 2.07 | 0.0116 | -5.436 | 1.81 |
| P21/c (No. 14) | monoclinic | 1.70 | 0.0191 | -5.429 | 1.83 |
| P21/c (No. 14) | monoclinic | 1.74 | 0.0237 | -5.424 | 1.57 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.57 |
| Pm (No. 6) | — | — | — | — | — |
| Pc (No. 7) | Monoclinic | — | — | — | 2.30 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.63 |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.74 |
| P21/c (No. 14) | Monoclinic | — | — | — | 1.81 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.61 |
Uses
Applications
Where Nitrosyl chloride is used.
Organic synthesisProduction of caprolactamChemical reagent
Reference
Frequently Asked Questions
Common questions about Nitrosyl chloride, answered from cross-validated data.
What is NClO?
Nitrosyl chloride is a reactive gas that typically appears as a yellow-orange substance. It is primarily utilized in chemical synthesis and as a specialized reagent in organic chemistry processes.
What is NClO used for?
Nitrosyl chloride (NClO) is used in organic synthesis, production of caprolactam, and chemical reagent.
What is the band gap of NClO?
Nitrosyl chloride (NClO) has a DFT-computed band gap of 1.70–2.07 eV across 22 reported structures.
Is NClO a metal, semiconductor, or insulator?
With a band gap up to 2.07 eV it is a semiconductor.
Is NClO thermodynamically stable?
Yes — Nitrosyl chloride (NClO) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NClO?
The lowest-energy reported polymorph of Nitrosyl chloride (NClO) is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of NClO?
The computed density of the ground-state structure of Nitrosyl chloride (NClO) is 1.90 g/cm³.
How many polymorphs of NClO are known?
22 structures of NClO are reported across 3 databases, spanning 7 distinct space groups.
What elements does NClO contain?
Nitrosyl chloride (NClO) contains Cl, N, and O (3 elements).
Where does the data for NClO come from?
NClO data is cross-referenced from materials_project, jarvis, mpaloe.
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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