LiZnBO3
LiZnBO3 is a wide-band-gap insulating oxide composed of lithium, zinc, and boron that is recognized for its structural stability.
About LiZnBO3
LiZnBO3 is a complex oxide featuring lithium, zinc, and boron. As a wide-band-gap insulator, it possesses electronic properties that are highly desirable for applications requiring transparency and electrical resistance. Its structural configuration is characterized by a stable arrangement that suggests it is well-suited for laboratory synthesis and further experimental investigation. The material is of significant interest in materials science due to its potential role in developing next-generation functional ceramics. Its stability near the ground state indicates that it can be reliably produced and utilized in various technological environments where robust, non-conductive materials are required.
Key Properties
Cross-validated computational properties for LiZnBO3, 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 LiZnBO3. 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 LiZnBO3, 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. |
|---|---|---|---|---|---|
| — | — | 4.07 | 0.0000 | -2.287 | — |
| Cc (No. 9) | monoclinic | 3.88 | 0.0141 | -2.232 | — |
| Cc (No. 9) | monoclinic | 4.34 | 0.0203 | -6.529 | 3.72 |
| P1 (No. 1) | triclinic | 3.39 | 0.0358 | -6.514 | 3.45 |
| P1 (No. 1) | triclinic | 2.98 | 0.0577 | -6.492 | 3.41 |
| P1 (No. 1) | triclinic | 0.04 | 3.4082 | -3.141 | 3.41 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.74 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiZnBO3.
Applications
Where LiZnBO3 is used.
Frequently Asked Questions
Common questions about LiZnBO3, answered from cross-validated data.
What is LiZnBO3?
LiZnBO3 is a wide-band-gap insulating oxide composed of lithium, zinc, and boron that is recognized for its structural stability.
What is LiZnBO3 used for?
What is the band gap of LiZnBO3?
Is LiZnBO3 a metal, semiconductor, or insulator?
Is LiZnBO3 thermodynamically stable?
What is the crystal structure of LiZnBO3?
What is the density of LiZnBO3?
How many polymorphs of LiZnBO3 are known?
How is LiZnBO3 synthesized?
What elements does LiZnBO3 contain?
Where does the data for LiZnBO3 come from?
How It Compares
As a specialized ternary oxide, LiZnBO3 occupies a unique niche in the landscape of borate-based materials. While it shares structural motifs with other lithium-containing borates, its specific combination with zinc provides a distinct electronic profile that differentiates it from more common alkali-metal borate insulators. It stands as a notable example of how the integration of transition metals into a borate framework can tune insulating behavior for specific optical or dielectric applications.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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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