Li2BiF5
Li2BiF5 is a metastable, insulating ternary fluoride compound composed of lithium, bismuth, and fluorine.
About Li2BiF5
Li2BiF5 is a complex fluoride characterized by its wide-band-gap insulating electronic profile. As a metastable phase, it represents a unique configuration of lithium, bismuth, and fluorine atoms that highlights the structural diversity possible within ternary halide systems.
Its existence is supported by multiple reported structures across various databases, underscoring its significance in fundamental materials research. The compound serves as an intriguing subject for studies into ion transport and structural stability in insulating fluoride frameworks.
Key Properties
Cross-validated computational properties for Li2BiF5, 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 Li2BiF5. 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 Li2BiF5, 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. |
|---|---|---|---|---|---|
| I4/m (No. 87) | tetragonal | 4.06 | 0.0629 | -5.085 | 4.24 |
| P1 (No. 1) | triclinic | 4.74 | 0.1122 | -2.779 | — |
| — | — | 4.99 | 0.1177 | -2.844 | — |
| I4/m (No. 87) | tetragonal | — | — | — | 4.44 |
| I4/m (No. 87) | tetragonal | — | — | — | 4.42 |
| I4/m (No. 87) | tetragonal | — | — | — | 4.24 |
Applications
Where Li2BiF5 is used.
Frequently Asked Questions
Common questions about Li2BiF5, answered from cross-validated data.
What is Li2BiF5?
Li2BiF5 is a metastable, insulating ternary fluoride compound composed of lithium, bismuth, and fluorine.
What is Li2BiF5 used for?
What is the band gap of Li2BiF5?
Is Li2BiF5 a metal, semiconductor, or insulator?
Is Li2BiF5 thermodynamically stable?
What is the crystal structure of Li2BiF5?
What is the density of Li2BiF5?
How many polymorphs of Li2BiF5 are known?
What elements does Li2BiF5 contain?
Where does the data for Li2BiF5 come from?
How It Compares
As a metastable ternary fluoride, Li2BiF5 occupies a specialized niche in materials science, representing a distinct structural arrangement compared to more common, highly stable binary fluorides. Its insulating nature and compositional complexity make it a valuable case study for understanding phase formation in multi-component halide systems.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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