LiNiBO3
LiNiBO3 is a metastable, insulating lithium transition-metal borate oxide used primarily in experimental energy storage research.
About LiNiBO3
LiNiBO3 is a member of the layered lithium transition-metal oxide family, characterized by its wide-gap insulating electronic structure. As a metastable compound, it represents a unique structural configuration within the borate-modified oxide landscape, offering researchers a distinct alternative to traditional cathode frameworks.
This material is primarily utilized in academic and industrial exploration of lithium-ion battery chemistries. Its specific atomic arrangement and stability profile make it an interesting subject for studying ion mobility and structural phase transitions in energy storage applications.
Key Properties
Cross-validated computational properties for LiNiBO3, 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 LiNiBO3. 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 LiNiBO3, 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-6 (No. 174) | hexagonal | 3.01 | 0.0274 | -7.085 | 3.58 |
| Cc (No. 9) | monoclinic | 3.27 | 0.0422 | -7.070 | 3.57 |
| P-1 (No. 2) | triclinic | 3.12 | 0.0444 | -7.068 | 3.55 |
| — | — | 3.28 | 0.0678 | -2.125 | — |
| P-6 (No. 174) | hexagonal | 0.44 | 0.0718 | -1.904 | — |
| Cc (No. 9) | monoclinic | 0.29 | 0.0749 | -1.901 | — |
| P21/c (No. 14) | monoclinic | 3.15 | 0.0781 | -7.034 | 3.37 |
| P21/c (No. 14) | monoclinic | 3.28 | 0.0796 | -7.033 | 3.16 |
| P-6 (No. 174) | hexagonal | 3.26 | 0.0861 | -7.026 | 3.50 |
| P1 (No. 1) | triclinic | 2.60 | 0.1008 | -7.011 | 3.46 |
| P21/c (No. 14) | monoclinic | 0.32 | 0.1285 | -1.847 | — |
| Cc (No. 9) | monoclinic | — | — | — | 3.57 |
Applications
Where LiNiBO3 is used.
Frequently Asked Questions
Common questions about LiNiBO3, answered from cross-validated data.
What is LiNiBO3?
LiNiBO3 is a metastable, insulating lithium transition-metal borate oxide used primarily in experimental energy storage research.
What is LiNiBO3 used for?
What is the band gap of LiNiBO3?
Is LiNiBO3 a metal, semiconductor, or insulator?
Is LiNiBO3 thermodynamically stable?
What is the crystal structure of LiNiBO3?
What is the density of LiNiBO3?
How many polymorphs of LiNiBO3 are known?
What elements does LiNiBO3 contain?
Where does the data for LiNiBO3 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the broader class of layered lithium transition-metal oxides, LiNiBO3 occupies a distinct niche compared to well-established commercial materials like LiCoO2 or LiNiO2. While those siblings are primarily optimized for high-capacity electrochemical cycling, LiNiBO3 serves as a specialized structural variant that challenges standard design paradigms for transition-metal-based energy storage.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
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)
- 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)
- 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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