Li2FeBO4
Li2FeBO4 is a metastable semiconducting borate material containing lithium and iron that is studied for its potential utility in electrochemical applications.
About Li2FeBO4
Li2FeBO4 is a complex borate compound characterized by its semiconducting electronic nature. As a metastable phase, it represents a unique structural arrangement of lithium, iron, boron, and oxygen atoms that offers intriguing possibilities for materials engineering. Its complex chemistry makes it a subject of significant interest for researchers investigating new pathways in solid-state ionics. The material is primarily studied for its potential roles in advanced electrochemical systems where its specific structural framework can be leveraged. Given its metastable state, it serves as a valuable case study in understanding the stability limits and synthesis challenges inherent in multi-component lithium-based oxides.
Key Properties
Cross-validated computational properties for Li2FeBO4, aggregated across 2 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 Li2FeBO4. 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 Li2FeBO4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.40 | 0.0370 | -7.158 | 2.68 |
| Pc (No. 7) | monoclinic | 2.63 | 0.0402 | -7.155 | 3.14 |
| Pna21 (No. 33) | orthorhombic | 2.53 | 0.0409 | -7.155 | 3.14 |
| Pna21 (No. 33) | orthorhombic | 2.68 | 0.0457 | -7.150 | 3.10 |
| C2221 (No. 20) | orthorhombic | 2.58 | 0.0468 | -7.149 | 3.07 |
| Pmn21 (No. 31) | orthorhombic | 2.33 | 0.0579 | -7.138 | 3.21 |
| Pnma (No. 62) | orthorhombic | 2.31 | 0.0612 | -7.134 | 3.17 |
| C2221 (No. 20) | orthorhombic | 0.99 | 0.0677 | -2.113 | — |
| P21/c (No. 14) | monoclinic | 2.83 | 0.0830 | -7.112 | 2.73 |
| Pnma (No. 62) | orthorhombic | 2.35 | 0.0909 | -7.105 | 3.11 |
| Pca21 (No. 29) | orthorhombic | 2.70 | 0.0949 | -7.101 | 3.08 |
| P21/c (No. 14) | monoclinic | 2.78 | 0.0963 | -7.099 | 3.08 |
Applications
Where Li2FeBO4 is used.
Frequently Asked Questions
Common questions about Li2FeBO4, answered from cross-validated data.
What is Li2FeBO4?
Li2FeBO4 is a metastable semiconducting borate material containing lithium and iron that is studied for its potential utility in electrochemical applications.
What is Li2FeBO4 used for?
What is the band gap of Li2FeBO4?
Is Li2FeBO4 a metal, semiconductor, or insulator?
Is Li2FeBO4 thermodynamically stable?
What is the crystal structure of Li2FeBO4?
What is the density of Li2FeBO4?
How many polymorphs of Li2FeBO4 are known?
What elements does Li2FeBO4 contain?
Where does the data for Li2FeBO4 come from?
How It Compares
As a distinct member of the borate family, Li2FeBO4 occupies a unique position due to its specific elemental composition and semiconducting character. While it lacks direct structural siblings in this context, it stands as a notable example of how transition metal borates can be tuned for specialized electronic and ionic applications, distinguishing itself from more common, highly stable oxide frameworks.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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