Li2ZrO3
Lithium metazirconate · Lithium zirconate
Li2ZrO3 is a stable, insulating lithium-based ceramic primarily utilized for its potential in tritium breeding and solid-state nuclear applications.
About Lithium metazirconate
Lithium metazirconate is a robust lithium oxide ceramic characterized by its wide-gap insulating electronic structure. As a thermodynamically stable phase located on the convex hull, it exhibits excellent structural integrity, making it a reliable candidate for high-temperature chemical environments.
This compound is primarily valued for its performance in nuclear technology and advanced materials research. Its stability and predictable behavior under extreme conditions allow it to function effectively as a solid-state material in demanding industrial and energy-related applications.
Key Properties
Cross-validated computational properties for Lithium metazirconate, 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 Li2ZrO3. 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 Li2ZrO3, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 4.02 | 0.0000 | -2.997 | — |
| — | — | 3.91 | 0.0000 | -2.907 | — |
| C2/c (No. 15) | monoclinic | 3.73 | 0.0000 | -7.575 | 4.21 |
| — | — | 3.90 | 0.0004 | -2.907 | — |
| C2/c (No. 15) | monoclinic | 4.04 | 0.0270 | -2.970 | — |
| — | — | 4.10 | 0.0284 | -2.879 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 4.04 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.16 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.17 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.16 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.29 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.03 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2ZrO3.
Applications
Where Lithium metazirconate is used.
Frequently Asked Questions
Common questions about Lithium metazirconate, answered from cross-validated data.
What is Li2ZrO3?
Li2ZrO3 is a stable, insulating lithium-based ceramic primarily utilized for its potential in tritium breeding and solid-state nuclear applications.
What is Li2ZrO3 used for?
What is the band gap of Li2ZrO3?
Is Li2ZrO3 a metal, semiconductor, or insulator?
Is Li2ZrO3 thermodynamically stable?
What is the crystal structure of Li2ZrO3?
How many polymorphs of Li2ZrO3 are known?
How is Li2ZrO3 synthesized?
What elements does Li2ZrO3 contain?
Where does the data for Li2ZrO3 come from?
How It Compares
Within the lithium oxides class.
Unlike the redox-active transition metal oxides such as LiCoO2 or LiNiO2, which are widely utilized as cathode materials in lithium-ion batteries due to their electrochemical activity, Li2ZrO3 is chemically inert and stable. It occupies a distinct functional niche compared to Li2TiO3, serving as a specialized ceramic material rather than an active electrode component.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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