LiMnBO4
LiMnBO4 is a metastable semiconducting lithium transition-metal borate used in materials science research for energy storage applications.
About LiMnBO4
LiMnBO4 is a semiconducting lithium transition-metal borate that belongs to the broader family of layered lithium transition-metal oxides. As a metastable phase, it represents a complex structural arrangement that offers unique pathways for ion mobility and electrochemical activity within battery-related frameworks.
Its significance lies in the integration of boron into the transition-metal oxide lattice, which influences the electronic environment and stability profile of the material. Researchers study this compound to understand how structural variations in lithium-based systems can be optimized for advanced energy storage applications.
Key Properties
Cross-validated computational properties for LiMnBO4, 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 LiMnBO4. 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 LiMnBO4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.68 | 0.0418 | -2.215 | — |
| Pnma (No. 62) | orthorhombic | 0.69 | 0.0449 | -2.212 | — |
| Pnma (No. 62) | orthorhombic | 0.73 | 0.0466 | -2.210 | — |
| Pnma (No. 62) | orthorhombic | 1.07 | 0.0623 | -7.669 | 3.55 |
| Pnma (No. 62) | orthorhombic | 0.26 | 0.0709 | -7.660 | 3.83 |
| — | — | 0.00 | 0.4383 | -2.054 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.83 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.55 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.83 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.04 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.68 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.15 |
Applications
Where LiMnBO4 is used.
Frequently Asked Questions
Common questions about LiMnBO4, answered from cross-validated data.
What is LiMnBO4?
LiMnBO4 is a metastable semiconducting lithium transition-metal borate used in materials science research for energy storage applications.
What is LiMnBO4 used for?
What is the band gap of LiMnBO4?
Is LiMnBO4 a metal, semiconductor, or insulator?
Is LiMnBO4 thermodynamically stable?
What is the crystal structure of LiMnBO4?
How many polymorphs of LiMnBO4 are known?
What elements does LiMnBO4 contain?
Where does the data for LiMnBO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Unlike the well-established commercial cathode materials such as LiCoO2 or LiMn2O4, LiMnBO4 is a metastable variant that occupies a distinct niche in the lithium transition-metal oxide landscape. While materials like LiNiO2 are primarily valued for their high capacity, LiMnBO4 provides a different structural template that challenges conventional understandings of stability and performance in lithium-ion systems.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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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