LiScO2
LiScO2 is a thermodynamically stable, insulating lithium oxide ceramic known for its diverse structural arrangements.
About LiScO2
LiScO2 is a thermodynamically stable member of the lithium oxide family, characterized by its wide-band-gap insulating electronic profile. Its position on the convex hull indicates a robust structural integrity that makes it a subject of interest for fundamental materials research. The compound exhibits significant structural diversity, with multiple reported configurations across various databases. This structural flexibility highlights its potential as a model system for understanding lithium-ion coordination in oxide environments.
Key Properties
Cross-validated computational properties for LiScO2, 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 LiScO2. 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 LiScO2, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 3.92 | 0.0000 | -3.245 | — |
| — | — | 3.91 | 0.0000 | -3.212 | — |
| I41/amd (No. 141) | tetragonal | 3.90 | 0.0000 | -7.879 | 3.43 |
| — | — | 4.32 | 0.0005 | -3.212 | — |
| — | — | 4.29 | 0.0343 | -3.178 | — |
| — | — | 3.95 | 0.0430 | -3.169 | — |
| — | — | 4.30 | 0.0479 | -3.164 | — |
| — | — | 4.47 | 0.0523 | -3.160 | — |
| — | — | 0.00 | 0.1103 | -3.102 | — |
| — | — | 4.04 | 0.1644 | -3.048 | — |
| P2 (No. 3) | monoclinic | — | — | — | 3.44 |
| P2 (No. 3) | monoclinic | — | — | — | 2.12 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiScO2.
Applications
Where LiScO2 is used.
Frequently Asked Questions
Common questions about LiScO2, answered from cross-validated data.
What is LiScO2?
LiScO2 is a thermodynamically stable, insulating lithium oxide ceramic known for its diverse structural arrangements.
What is LiScO2 used for?
What is the band gap of LiScO2?
Is LiScO2 a metal, semiconductor, or insulator?
Is LiScO2 thermodynamically stable?
What is the crystal structure of LiScO2?
How many polymorphs of LiScO2 are known?
How is LiScO2 synthesized?
What elements does LiScO2 contain?
Where does the data for LiScO2 come from?
How It Compares
Within the lithium oxides class.
Unlike the electrochemically active cathode materials in its class such as LiCoO2, LiNiO2, or LiMn2O4, LiScO2 functions primarily as a stable insulating oxide. While its siblings are frequently utilized for their redox properties in energy storage, LiScO2 serves as a structural analog that provides insight into the stability limits of lithium-containing ternary oxides.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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