LiNdO2
LiNdO2 is a stable, insulating lithium oxide compound that serves as a research material for exploring rare-earth oxide structures.
About LiNdO2
LiNdO2 is a lithium-based oxide characterized by its insulating electronic nature and wide band gap. As a near-hull material, it is considered thermodynamically stable and a viable candidate for experimental synthesis within the lithium oxide class. Its structural diversity is highlighted by multiple reported configurations across various materials databases. This compound serves as a significant subject for researchers investigating the interplay between rare-earth elements and lithium in oxide frameworks. Its stability profile suggests potential utility in specialized ceramic or solid-state electrolyte research where insulating properties are required.
Key Properties
Cross-validated computational properties for LiNdO2, 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 LiNdO2. 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 LiNdO2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 4.21 | 0.0083 | -7.271 | 6.18 |
| P21/c (No. 14) | monoclinic | 3.61 | 0.0112 | -7.269 | 5.21 |
| — | — | 4.35 | 0.0156 | -2.990 | — |
| — | — | 3.92 | 0.0183 | -2.987 | — |
| P21/c (No. 14) | monoclinic | 3.87 | 0.0345 | -2.989 | — |
Applications
Where LiNdO2 is used.
Frequently Asked Questions
Common questions about LiNdO2, answered from cross-validated data.
What is LiNdO2?
LiNdO2 is a stable, insulating lithium oxide compound that serves as a research material for exploring rare-earth oxide structures.
What is LiNdO2 used for?
What is the band gap of LiNdO2?
Is LiNdO2 a metal, semiconductor, or insulator?
Is LiNdO2 thermodynamically stable?
What is the crystal structure of LiNdO2?
What is the density of LiNdO2?
How many polymorphs of LiNdO2 are known?
What elements does LiNdO2 contain?
Where does the data for LiNdO2 come from?
How It Compares
Within the lithium oxides class.
Unlike the highly active cathode materials LiCoO2 and LiNiO2, which are prized for their electrochemical redox capabilities, LiNdO2 functions primarily as a stable, insulating oxide. While compounds like Li2O serve as fundamental building blocks in lithium chemistry, LiNdO2 occupies a more specialized niche, offering a structural framework that contrasts with the spinel-based LiMn2O4 or the layered structures found in other common lithium-metal oxides.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
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