Ba2F4O14Si4Y4
Ba2F4O14Si4Y4 is a complex, wide-gap insulating compound containing barium, yttrium, silicon, oxygen, and fluorine that is considered potentially synthesizable.
About Ba2F4O14Si4Y4
Ba2F4O14Si4Y4 is a complex inorganic compound featuring a combination of barium, yttrium, silicon, oxygen, and fluorine. As a wide-gap insulator, it exhibits electronic properties characteristic of highly stable dielectric materials, making it an intriguing subject for structural chemistry studies.
Its status as a near-hull material suggests that it is likely synthesizable under appropriate laboratory conditions. The presence of multiple structural reports indicates that this compound is a recognized, albeit specialized, entity within the landscape of complex oxide-fluoride systems.
Key Properties
Cross-validated computational properties for Ba2F4O14Si4Y4, 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 Ba2F4O14Si4Y4, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 5.02 | 0.0154 | -8.350 | 4.47 |
| — | — | — | — | — | 4.44 |
| — | — | — | — | — | 4.44 |
| — | — | — | — | — | 4.44 |
| No. 0 | unknown | — | — | — | 2.31 |
Applications
Where Ba2F4O14Si4Y4 is used.
Frequently Asked Questions
Common questions about Ba2F4O14Si4Y4, answered from cross-validated data.
What is Ba2F4O14Si4Y4?
Ba2F4O14Si4Y4 is a complex, wide-gap insulating compound containing barium, yttrium, silicon, oxygen, and fluorine that is considered potentially synthesizable.
What is Ba2F4O14Si4Y4 used for?
What is the band gap of Ba2F4O14Si4Y4?
Is Ba2F4O14Si4Y4 a metal, semiconductor, or insulator?
Is Ba2F4O14Si4Y4 thermodynamically stable?
What is the crystal structure of Ba2F4O14Si4Y4?
What is the density of Ba2F4O14Si4Y4?
How many polymorphs of Ba2F4O14Si4Y4 are known?
What elements does Ba2F4O14Si4Y4 contain?
Where does the data for Ba2F4O14Si4Y4 come from?
How It Compares
As a singular entry within its specific chemical configuration, Ba2F4O14Si4Y4 serves as a benchmark for understanding the structural interplay between rare-earth yttrium, alkaline-earth barium, and silicate-fluoride frameworks. It occupies a distinct space in the material design space, providing a reference point for future investigations into similar multi-anionic complex compounds.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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