NbCl5
Niobium pentachloride · Niobium(V) chloride
Niobium pentachloride is a yellow crystalline solid that serves as a primary precursor for the synthesis of various niobium-containing compounds. It is widely utilized in chemical laboratories and industrial processes as a starting material for creating organometallic complexes and specialized materials.
Key Properties
Cross-validated computational properties for Niobium pentachloride, 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 NbCl5, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.22 | 0.0000 | -10.620 | 2.60 |
| P21/c (No. 14) | monoclinic | 2.29 | 0.0007 | -10.620 | 2.62 |
| P3m1 (No. 156) | Trigonal | — | — | — | 5.51 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 2.82 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 3.88 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.64 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.15 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.21 |
| Pmm2 (No. 25) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.30 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.33 |
Applications
Where Niobium pentachloride is used.
Frequently Asked Questions
Common questions about Niobium pentachloride, answered from cross-validated data.
What is NbCl5?
Niobium pentachloride is a yellow crystalline solid that serves as a primary precursor for the synthesis of various niobium-containing compounds. It is widely utilized in chemical laboratories and industrial processes as a starting material for creating organometallic complexes and specialized materials.
What is NbCl5 used for?
What is the band gap of NbCl5?
Is NbCl5 a metal, semiconductor, or insulator?
Is NbCl5 thermodynamically stable?
What is the crystal structure of NbCl5?
What is the density of NbCl5?
How many polymorphs of NbCl5 are known?
What elements does NbCl5 contain?
Where does the data for NbCl5 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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