Li2Zr2O5
Li2Zr2O5 is a metastable, insulating lithium zirconium oxide used primarily in fundamental materials research for solid-state energy applications.
About Li2Zr2O5
Li2Zr2O5 is a complex lithium oxide characterized by its wide-gap insulating electronic profile. As a metastable phase within the lithium-zirconium-oxygen system, it represents a specialized structural arrangement that offers unique pathways for ion mobility and chemical reactivity.
This material is primarily investigated for its potential in advanced solid-state electrolyte research and ceramic science. Its structural diversity, evidenced by multiple reported configurations, makes it a subject of interest for researchers looking to tune material properties for next-generation energy storage applications.
Key Properties
Cross-validated computational properties for Li2Zr2O5, 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 Li2Zr2O5. 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 Li2Zr2O5, 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. |
|---|---|---|---|---|---|
| — | — | 4.01 | 0.0736 | -3.076 | — |
| P21/c (No. 14) | monoclinic | 3.89 | 0.0748 | -8.296 | 4.11 |
| C2/c (No. 15) | monoclinic | 3.65 | 0.0826 | -8.288 | 4.33 |
| C2/c (No. 15) | monoclinic | 3.92 | 0.1060 | -3.127 | — |
| Pnna (No. 52) | orthorhombic | 3.84 | 0.1629 | -8.208 | 3.51 |
| — | — | 1.93 | 0.3298 | -2.819 | — |
| — | — | 0.00 | 0.6700 | -2.479 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 4.48 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.63 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.33 |
Applications
Where Li2Zr2O5 is used.
Frequently Asked Questions
Common questions about Li2Zr2O5, answered from cross-validated data.
What is Li2Zr2O5?
Li2Zr2O5 is a metastable, insulating lithium zirconium oxide used primarily in fundamental materials research for solid-state energy applications.
What is Li2Zr2O5 used for?
What is the band gap of Li2Zr2O5?
Is Li2Zr2O5 a metal, semiconductor, or insulator?
Is Li2Zr2O5 thermodynamically stable?
What is the crystal structure of Li2Zr2O5?
What is the density of Li2Zr2O5?
How many polymorphs of Li2Zr2O5 are known?
What elements does Li2Zr2O5 contain?
Where does the data for Li2Zr2O5 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly stable and commercially ubiquitous cathode materials such as LiCoO2 or LiMn2O4, Li2Zr2O5 exists in a metastable state, which distinguishes its synthesis and handling requirements from the more common lithium-transition metal oxides. While Li2O serves as a fundamental binary building block, Li2Zr2O5 occupies a more niche structural space compared to the widely utilized Li2TiO3, reflecting the distinct coordination preferences of zirconium in complex lithium-rich oxide frameworks.
Related Compounds
Other Lithium Oxides in the database.
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)
- 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.
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