ZrCl2
ZrCl2 is a stable semiconducting zirconium chloride compound characterized by a high degree of structural diversity.
About ZrCl2
ZrCl2 is a zirconium-based halide that exhibits semiconducting electronic behavior. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within the zirconium-chlorine system, offering significant interest for fundamental solid-state chemistry studies.
Its structural landscape is remarkably diverse, supported by extensive reporting across multiple crystallographic databases. This high degree of data richness makes it a valuable subject for researchers investigating the relationship between stoichiometry and electronic properties in transition metal halides.
Key Properties
Cross-validated computational properties for ZrCl2, aggregated across 4 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 ZrCl2 is used.
Frequently Asked Questions
Common questions about ZrCl2, answered from cross-validated data.
What is ZrCl2?
ZrCl2 is a stable semiconducting zirconium chloride compound characterized by a high degree of structural diversity.
What is ZrCl2 used for?
What is the band gap of ZrCl2?
Is ZrCl2 a metal, semiconductor, or insulator?
Is ZrCl2 thermodynamically stable?
How many polymorphs of ZrCl2 are known?
What elements does ZrCl2 contain?
Where does the data for ZrCl2 come from?
How It Compares
As a stable semiconducting halide, ZrCl2 serves as a foundational reference point for understanding the structural and electronic evolution of zirconium-based compounds, representing a well-defined phase in its chemical class.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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