Ba4F16O4Ti4
Ba4F16O4Ti4 is a thermodynamically stable oxyfluoride perovskite titanate that functions as a wide-gap insulator.
About Ba4F16O4Ti4
Ba4F16O4Ti4 is a complex oxyfluoride titanate that belongs to the broader perovskite family. Characterized by its wide-gap insulating electronic nature, this compound exhibits significant thermodynamic stability, placing it securely on the convex hull of its phase space. Its structural arrangement reflects the intricate interplay between barium, titanium, oxygen, and fluorine ions.
This material is of particular interest to researchers investigating the modification of perovskite properties through anion substitution. By incorporating fluorine into the titanate framework, the compound offers a unique electronic environment that distinguishes it from traditional oxide-only perovskites, making it a valuable subject for fundamental studies in solid-state chemistry.
Key Properties
Cross-validated computational properties for Ba4F16O4Ti4, 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 Ba4F16O4Ti4 is used.
Frequently Asked Questions
Common questions about Ba4F16O4Ti4, answered from cross-validated data.
What is Ba4F16O4Ti4?
Ba4F16O4Ti4 is a thermodynamically stable oxyfluoride perovskite titanate that functions as a wide-gap insulator.
What is Ba4F16O4Ti4 used for?
What is the band gap of Ba4F16O4Ti4?
Is Ba4F16O4Ti4 a metal, semiconductor, or insulator?
Is Ba4F16O4Ti4 thermodynamically stable?
How many polymorphs of Ba4F16O4Ti4 are known?
What elements does Ba4F16O4Ti4 contain?
Where does the data for Ba4F16O4Ti4 come from?
How It Compares
Within the perovskite titanates class.
Within the diverse family of perovskite titanates, Ba4F16O4Ti4 represents a specialized derivative compared to the prototypical BaTiO3. While BaTiO3 is widely recognized for its ferroelectric and dielectric applications, the inclusion of fluorine in Ba4F16O4Ti4 shifts the chemical landscape, resulting in a distinct insulating character that contrasts with the more conventional oxide-based titanates like SrTiO3 or CaTiO3.
Related Compounds
Other Perovskite Titanates in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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