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.
Reported Structures
Lowest-energy structures reported for Ba4F16O4Ti4, 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. |
|---|---|---|---|---|---|
| Pbcm (No. 57) | orthorhombic | 3.34 | 0.0000 | -7.131 | 4.45 |
| Pbcm (No. 57) | — | — | — | — | — |
| — | — | — | — | — | 4.46 |
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?
What is the crystal structure of Ba4F16O4Ti4?
What is the density of Ba4F16O4Ti4?
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
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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