ZrCl3
ZrCl3 is a thermodynamically stable semiconducting binary halide compound of zirconium and chlorine.
About ZrCl3
ZrCl3 is a stable binary halide compound composed of zirconium and chlorine. As a semiconducting material, it represents a significant point of study within the broader landscape of transition metal halides, characterized by its presence on the convex hull of stability. Its structural chemistry is well-documented, reflecting a robust arrangement that is highly favored in solid-state synthesis.
The compound is primarily utilized in fundamental materials science research to probe the electronic behavior of low-dimensional halides. Because it is thermodynamically stable, it serves as a reliable reference point for experimentalists investigating the coordination chemistry of zirconium and the potential for electronic tuning in metal-halide systems.
Key Properties
Cross-validated computational properties for ZrCl3, 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.
Applications
Where ZrCl3 is used.
Frequently Asked Questions
Common questions about ZrCl3, answered from cross-validated data.
What is ZrCl3?
ZrCl3 is a thermodynamically stable semiconducting binary halide compound of zirconium and chlorine.
What is ZrCl3 used for?
What is the band gap of ZrCl3?
Is ZrCl3 a metal, semiconductor, or insulator?
Is ZrCl3 thermodynamically stable?
How many polymorphs of ZrCl3 are known?
What elements does ZrCl3 contain?
Where does the data for ZrCl3 come from?
How It Compares
As a stable binary halide, ZrCl3 serves as a foundational example of zirconium-based semiconductors, providing a baseline for understanding how metal-halogen bonding influences electronic properties in the absence of more complex ternary or quaternary architectures.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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