B7Ca9F2Li5O21
B7Ca9F2Li5O21 is a complex, wide-gap insulating compound composed of boron, calcium, fluorine, lithium, and oxygen that is considered a candidate for experimental synthesis.
About B7Ca9F2Li5O21
B7Ca9F2Li5O21 is a complex, multi-element inorganic compound characterized by its insulating electronic nature. As a wide-band-gap material, it represents a specialized structural arrangement of boron, calcium, fluorine, lithium, and oxygen atoms that offers unique dielectric properties. Its status as a near-hull phase suggests that it is a viable candidate for experimental synthesis, making it a subject of interest for fundamental materials exploration.
This compound is primarily significant for its structural complexity and potential for tailored physical properties. By integrating multiple cations and anions within a single lattice, it provides a platform for investigating how diverse chemical constituents influence the stability and electronic behavior of complex borate-based systems.
Key Properties
Cross-validated computational properties for B7Ca9F2Li5O21, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of B7Ca9F2Li5O21. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for B7Ca9F2Li5O21, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 4.20 | 0.0021 | -7.308 | 2.67 |
| — | — | — | — | — | 2.66 |
| No. 0 | unknown | — | — | — | 2.74 |
Applications
Where B7Ca9F2Li5O21 is used.
Frequently Asked Questions
Common questions about B7Ca9F2Li5O21, answered from cross-validated data.
What is B7Ca9F2Li5O21?
B7Ca9F2Li5O21 is a complex, wide-gap insulating compound composed of boron, calcium, fluorine, lithium, and oxygen that is considered a candidate for experimental synthesis.
What is B7Ca9F2Li5O21 used for?
What is the band gap of B7Ca9F2Li5O21?
Is B7Ca9F2Li5O21 a metal, semiconductor, or insulator?
Is B7Ca9F2Li5O21 thermodynamically stable?
What is the crystal structure of B7Ca9F2Li5O21?
What is the density of B7Ca9F2Li5O21?
How many polymorphs of B7Ca9F2Li5O21 are known?
What elements does B7Ca9F2Li5O21 contain?
Where does the data for B7Ca9F2Li5O21 come from?
How It Compares
As a unique, complex inorganic phase, B7Ca9F2Li5O21 stands as a distinct entity within the landscape of multi-component borates. While it does not share a direct structural family with more common binary or ternary compounds, its existence as a near-hull material positions it as a promising target for researchers seeking to expand the library of synthesizable complex oxides and fluorides.
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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