Ba2NiF6
Ba2NiF6 is a semiconducting ternary fluoride compound that exhibits structural diversity despite its metastable thermodynamic nature.
About Ba2NiF6
Ba2NiF6 is a complex fluoride material featuring barium and nickel as primary metallic constituents. As a semiconducting compound, it represents an interesting case study in transition metal fluoride chemistry, characterized by a specific coordination environment that influences its electronic behavior.
While the compound exhibits a variety of reported structural configurations across different datasets, it is noted for being thermodynamically metastable. This positioning above the hull suggests that its synthesis and long-term stability are sensitive to processing conditions, making it a subject of interest for fundamental materials research.
Key Properties
Cross-validated computational properties for Ba2NiF6, 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 Ba2NiF6 is used.
Frequently Asked Questions
Common questions about Ba2NiF6, answered from cross-validated data.
What is Ba2NiF6?
Ba2NiF6 is a semiconducting ternary fluoride compound that exhibits structural diversity despite its metastable thermodynamic nature.
What is Ba2NiF6 used for?
What is the band gap of Ba2NiF6?
Is Ba2NiF6 a metal, semiconductor, or insulator?
Is Ba2NiF6 thermodynamically stable?
How many polymorphs of Ba2NiF6 are known?
What elements does Ba2NiF6 contain?
Where does the data for Ba2NiF6 come from?
How It Compares
As a unique fluoride phase, Ba2NiF6 occupies a distinct niche in inorganic chemistry where the interplay between barium and nickel ions dictates its semiconducting nature. Unlike more common, highly stable binary fluorides, this compound serves as an example of the structural complexity possible in ternary systems, providing a reference point for understanding the limits of phase stability in complex metal-fluoride lattices.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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