NCl3
Nitrogen trichloride · Trichloramine
Nitrogen trichloride is a volatile and highly reactive yellow liquid that typically forms as a byproduct of chemical reactions involving chlorine and nitrogen-containing compounds. It is primarily known for its presence in swimming pool environments where it is produced through the interaction of chlorine-based disinfectants with nitrogenous waste.
Key Properties
Cross-validated computational properties for Nitrogen trichloride, 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 NCl3, 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 | 2.18 | 0.5075 | -6.389 | 2.02 |
| P-421m (No. 113) | Tetragonal | — | — | — | 4.40 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.19 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.63 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.94 |
| P-421m (No. 113) | Tetragonal | — | — | — | 4.17 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.22 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.60 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.81 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.60 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.24 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.25 |
Applications
Where Nitrogen trichloride is used.
Frequently Asked Questions
Common questions about Nitrogen trichloride, answered from cross-validated data.
What is NCl3?
Nitrogen trichloride is a volatile and highly reactive yellow liquid that typically forms as a byproduct of chemical reactions involving chlorine and nitrogen-containing compounds. It is primarily known for its presence in swimming pool environments where it is produced through the interaction of chlorine-based disinfectants with nitrogenous waste.
What is NCl3 used for?
What is the band gap of NCl3?
Is NCl3 a metal, semiconductor, or insulator?
Is NCl3 thermodynamically stable?
What is the crystal structure of NCl3?
What is the density of NCl3?
How many polymorphs of NCl3 are known?
What elements does NCl3 contain?
Where does the data for NCl3 come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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