Li6Zr2O7
Li6Zr2O7 is a stable, insulating lithium oxide compound used primarily in materials science research.
About Li6Zr2O7
Li6Zr2O7 is a thermodynamically stable member of the lithium oxide family. As a wide-band-gap insulator, it exhibits significant electronic stability, making it a subject of interest for researchers studying solid-state ionics and ceramic materials. Its position on the convex hull underscores its structural integrity under standard conditions. The compound has been characterized across multiple databases, reflecting its importance in the study of lithium-rich oxide systems. Its insulating nature distinguishes it from the more conductive transition metal-based lithium oxides, positioning it as a specialized candidate for dielectric or structural roles in electrochemical systems.
Key Properties
Cross-validated computational properties for Li6Zr2O7, 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 Li6Zr2O7, 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 | 4.00 | 0.0000 | -7.078 | 3.59 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.43 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.63 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.56 |
| C2/c (No. 15) | — | — | — | — | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li6Zr2O7.
Applications
Where Li6Zr2O7 is used.
Frequently Asked Questions
Common questions about Li6Zr2O7, answered from cross-validated data.
What is Li6Zr2O7?
Li6Zr2O7 is a stable, insulating lithium oxide compound used primarily in materials science research.
What is Li6Zr2O7 used for?
What is the band gap of Li6Zr2O7?
Is Li6Zr2O7 a metal, semiconductor, or insulator?
Is Li6Zr2O7 thermodynamically stable?
What is the crystal structure of Li6Zr2O7?
What is the density of Li6Zr2O7?
How many polymorphs of Li6Zr2O7 are known?
How is Li6Zr2O7 synthesized?
What elements does Li6Zr2O7 contain?
Where does the data for Li6Zr2O7 come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials LiCoO2 and LiMn2O4, which are characterized by their redox-active transition metals and high ionic conductivity, Li6Zr2O7 serves as a stable, insulating framework. While siblings like Li2TiO3 share similar structural motifs, Li6Zr2O7 is distinguished by its specific stoichiometry and lack of transition metal d-electron activity, making it a more passive component in battery-related research compared to the active electrode materials in the class.
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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