Li4ZrO4
Li4ZrO4 is a metastable lithium zirconium oxide ceramic that acts as a wide-gap insulator.
About Li4ZrO4
Li4ZrO4 is a lithium-rich oxide that functions as a wide-gap insulating material. Its chemical structure is defined by the arrangement of lithium and zirconium cations within an oxygen framework, placing it among the complex lithium oxide ceramics used in materials research.
As a metastable compound, it represents a specific phase in the lithium-zirconium-oxygen system. Its properties are of interest for understanding ion mobility and structural stability in solid-state electrolytes and related energy-storage materials.
Key Properties
Cross-validated computational properties for Li4ZrO4, 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.
Reported Structures
Lowest-energy structures reported for Li4ZrO4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 4.54 | 0.0370 | -6.692 | 3.03 |
| P21/c (No. 14) | monoclinic | 4.19 | 0.0822 | -6.647 | 3.00 |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.03 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.12 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.20 |
Applications
Where Li4ZrO4 is used.
Frequently Asked Questions
Common questions about Li4ZrO4, answered from cross-validated data.
What is Li4ZrO4?
Li4ZrO4 is a metastable lithium zirconium oxide ceramic that acts as a wide-gap insulator.
What is Li4ZrO4 used for?
What is the band gap of Li4ZrO4?
Is Li4ZrO4 a metal, semiconductor, or insulator?
Is Li4ZrO4 thermodynamically stable?
What is the crystal structure of Li4ZrO4?
What is the density of Li4ZrO4?
How many polymorphs of Li4ZrO4 are known?
What elements does Li4ZrO4 contain?
Where does the data for Li4ZrO4 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly stable and widely utilized cathode materials such as LiCoO2 or LiMn2O4, Li4ZrO4 is characterized by its metastable nature. While it shares the lithium-oxide classification with compounds like Li2TiO3 and Li4SiO4, it occupies a distinct niche in the phase space of lithium-based ceramics, often serving as a subject for structural studies rather than the high-capacity battery applications typical of its nickel or cobalt-containing counterparts.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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