Li2CoBO4
Li2CoBO4 is a metastable, semiconducting layered lithium transition-metal oxide used in advanced materials research for potential battery applications.
About Li2CoBO4
Li2CoBO4 is a complex layered lithium transition-metal oxide characterized by its semiconducting electronic nature. As a metastable phase, it represents a unique structural configuration within the broader family of lithium-based battery materials, offering distinct pathways for ion mobility and structural transformation.
This compound is of significant interest to researchers investigating advanced electrode materials. Its specific arrangement of lithium, cobalt, boron, and oxygen atoms provides a platform for studying the interplay between transition metal redox activity and structural stability in energy storage applications.
Key Properties
Cross-validated computational properties for Li2CoBO4, 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 Li2CoBO4. 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 Li2CoBO4, 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 | 1.43 | 0.0737 | -6.855 | 3.33 |
| C2221 (No. 20) | orthorhombic | 1.34 | 0.0764 | -6.852 | 3.22 |
| P21/c (No. 14) | monoclinic | 1.03 | 0.0786 | -6.850 | 2.81 |
| Pnma (No. 62) | orthorhombic | 1.44 | 0.0858 | -6.843 | 3.34 |
| Pnma (No. 62) | orthorhombic | 1.36 | 0.1095 | -6.819 | 3.27 |
| C2/m (No. 12) | monoclinic | 0.93 | 0.1257 | -6.803 | 3.18 |
| C2221 (No. 20) | orthorhombic | 0.09 | 0.1478 | -1.987 | — |
| C2221 (No. 20) | orthorhombic | 0.10 | 0.1670 | -1.968 | — |
| C2/m (No. 12) | monoclinic | 0.04 | 0.2019 | -1.933 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.31 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.46 |
| C2221 (No. 20) | orthorhombic | — | — | — | 3.30 |
Applications
Where Li2CoBO4 is used.
Frequently Asked Questions
Common questions about Li2CoBO4, answered from cross-validated data.
What is Li2CoBO4?
Li2CoBO4 is a metastable, semiconducting layered lithium transition-metal oxide used in advanced materials research for potential battery applications.
What is Li2CoBO4 used for?
What is the band gap of Li2CoBO4?
Is Li2CoBO4 a metal, semiconductor, or insulator?
Is Li2CoBO4 thermodynamically stable?
What is the crystal structure of Li2CoBO4?
What is the density of Li2CoBO4?
How many polymorphs of Li2CoBO4 are known?
What elements does Li2CoBO4 contain?
Where does the data for Li2CoBO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the class of layered lithium transition-metal oxides, Li2CoBO4 occupies a specialized niche compared to more conventional, highly stable materials like LiCoO2. While LiCoO2 serves as the industry standard for cathode performance, Li2CoBO4 is distinguished by its metastability and unique elemental composition, positioning it as an intriguing subject for fundamental research into non-traditional oxide frameworks.
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)
- 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.
Analyze Li2CoBO4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →