LiCoBO3
LiCoBO3 is a semiconducting lithium transition-metal borate often studied for its structural properties in the context of advanced battery materials.
About LiCoBO3
LiCoBO3 is a lithium-based transition-metal borate that exhibits semiconducting electronic behavior. As a member of the broader family of lithium-containing oxides, it represents an interesting structural variation where the inclusion of boron modifies the anionic framework compared to standard transition-metal oxides. Its structural diversity is highlighted by the significant number of reported configurations across various databases. Because it resides above the thermodynamic stability hull, this compound is generally considered metastable, presenting unique challenges and opportunities for synthesis and materials engineering. It is primarily investigated for its potential roles in electrochemical energy storage systems where structural stability and ion mobility are critical.
Key Properties
Cross-validated computational properties for LiCoBO3, 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 LiCoBO3. 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 LiCoBO3, 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-1 (No. 2) | triclinic | 2.62 | 0.1315 | -7.349 | 3.23 |
| P21/c (No. 14) | monoclinic | 0.39 | 0.1334 | -1.924 | — |
| Cc (No. 9) | monoclinic | 2.80 | 0.1385 | -7.342 | 3.46 |
| P-6 (No. 174) | hexagonal | 2.44 | 0.1521 | -7.328 | 3.49 |
| P-6 (No. 174) | hexagonal | 0.09 | 0.1539 | -1.903 | — |
| P-6 (No. 174) | hexagonal | 2.89 | 0.1604 | -7.320 | 3.39 |
| P1 (No. 1) | triclinic | 2.12 | 0.1763 | -7.304 | 3.34 |
| P21/c (No. 14) | monoclinic | 0.46 | 0.1812 | -1.876 | — |
| P21/c (No. 14) | monoclinic | 2.76 | 0.1812 | -7.299 | 3.04 |
| Pnma (No. 62) | orthorhombic | 2.58 | 0.1990 | -7.281 | 3.09 |
| P21/c (No. 14) | monoclinic | 2.83 | 0.1997 | -7.281 | 3.09 |
| Cc (No. 9) | monoclinic | — | — | — | 3.46 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiCoBO3.
Applications
Where LiCoBO3 is used.
Frequently Asked Questions
Common questions about LiCoBO3, answered from cross-validated data.
What is LiCoBO3?
LiCoBO3 is a semiconducting lithium transition-metal borate often studied for its structural properties in the context of advanced battery materials.
What is LiCoBO3 used for?
What is the band gap of LiCoBO3?
Is LiCoBO3 a metal, semiconductor, or insulator?
Is LiCoBO3 thermodynamically stable?
What is the crystal structure of LiCoBO3?
What is the density of LiCoBO3?
How many polymorphs of LiCoBO3 are known?
How is LiCoBO3 synthesized?
What elements does LiCoBO3 contain?
Where does the data for LiCoBO3 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the class of layered lithium transition-metal oxides, LiCoBO3 is distinct from conventional cathode materials like LiCoO2 and LiNiO2 due to the presence of the borate polyanion. While LiCoO2 serves as the industry standard for stable, high-performance battery electrodes, LiCoBO3 represents a more complex structural variant that deviates from the typical layered rock-salt geometry found in its more stable siblings like LiMnO2 or LiMn2O4.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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