Li2NiBO4
Li2NiBO4 is a semiconducting, metastable layered lithium transition-metal oxide being researched for its potential in next-generation battery technologies.
About Li2NiBO4
Li2NiBO4 is a semiconducting member of the layered lithium transition-metal oxide family. As a metastable compound, it represents a complex structural arrangement within the lithium-nickel-boron-oxygen system, offering unique pathways for ion transport and electrochemical activity.
This material is of significant interest in materials science due to its potential as a cathode component in advanced energy storage systems. Its specific electronic character and layered architecture make it a subject of ongoing investigation for improving the stability and capacity of lithium-ion batteries.
Key Properties
Cross-validated computational properties for Li2NiBO4, 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.
Reported Structures
Lowest-energy structures reported for Li2NiBO4, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 1.30 | 0.0824 | -6.553 | 3.36 |
| P21/c (No. 14) | monoclinic | 1.08 | 0.0885 | -6.547 | 2.85 |
| C2221 (No. 20) | orthorhombic | 1.37 | 0.0902 | -6.546 | 3.23 |
| Pna21 (No. 33) | Orthorhombic | — | — | — | 3.36 |
| Pna21 (No. 33) | Orthorhombic | — | — | — | 3.47 |
| Pna21 (No. 33) | Orthorhombic | — | — | — | 3.43 |
| C2221 (No. 20) | Orthorhombic | — | — | — | 3.23 |
| C2221 (No. 20) | Orthorhombic | — | — | — | 3.32 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.92 |
| C2221 (No. 20) | — | — | — | — | — |
| C2221 (No. 20) | Orthorhombic | — | — | — | 3.36 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.85 |
Applications
Where Li2NiBO4 is used.
Frequently Asked Questions
Common questions about Li2NiBO4, answered from cross-validated data.
What is Li2NiBO4?
Li2NiBO4 is a semiconducting, metastable layered lithium transition-metal oxide being researched for its potential in next-generation battery technologies.
What is Li2NiBO4 used for?
What is the band gap of Li2NiBO4?
Is Li2NiBO4 a metal, semiconductor, or insulator?
Is Li2NiBO4 thermodynamically stable?
What is the crystal structure of Li2NiBO4?
What is the density of Li2NiBO4?
How many polymorphs of Li2NiBO4 are known?
What elements does Li2NiBO4 contain?
Where does the data for Li2NiBO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the broad class of layered lithium transition-metal oxides, Li2NiBO4 is distinguished by its metastable nature compared to the highly stable and widely utilized LiCoO2 or LiNiO2. While its siblings often prioritize structural robustness for commercial cycling, Li2NiBO4 provides a different chemical environment that challenges conventional stability paradigms, making it a valuable candidate for exploring novel intercalation chemistry.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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