LiNO3
Lithium nitrate · Nitric acid lithium salt
Lithium nitrate is a stable, semiconducting lithium salt widely utilized for its thermal properties in industrial heat transfer and energy-related applications.
About Lithium nitrate
Lithium nitrate is a semiconducting inorganic compound that exists as a thermodynamically stable phase within the lithium oxide family. Its structural versatility is evidenced by the multiple distinct configurations reported in materials databases, highlighting its significance in solid-state chemistry.
This compound serves as a critical component in various thermal and electrochemical applications. Its stability and electronic properties make it a subject of interest for researchers optimizing lithium-based systems for high-performance industrial and scientific utility.
Key Properties
Cross-validated computational properties for Lithium nitrate, aggregated across 5 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 LiNO3. 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 LiNO3, 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. |
|---|---|---|---|---|---|
| — | — | 3.22 | 0.0000 | -1.252 | — |
| R-3c (No. 167) | trigonal | 3.05 | 0.0000 | -1.042 | — |
| R-3c (No. 167) | trigonal | 2.94 | 0.0000 | -6.405 | 2.47 |
| — | — | 3.19 | 0.0078 | -1.244 | — |
| — | — | 3.39 | 0.0411 | -1.211 | — |
| — | — | 2.66 | 0.1113 | -1.141 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 1.0989 | -5.306 | 2.48 |
| R-3m (No. 166) | trigonal | 0.00 | 2.0779 | 1.036 | — |
| R-3m (No. 166) | trigonal | 0.00 | 2.1606 | -4.244 | 2.32 |
| R-3c (No. 167) | trigonal | — | — | — | 2.37 |
| R-3c (No. 167) | trigonal | — | — | — | 2.39 |
| R-3c (No. 167) | trigonal | — | — | — | 2.30 |
Applications
Where Lithium nitrate is used.
Patent Landscape
1 patent reference LiNO3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4416958 | Thermal battery cells utilizing AgNO.sub.3 in LiClO.sub.4 -LiNO.sub.3 mixtures | — | — |
Frequently Asked Questions
Common questions about Lithium nitrate, answered from cross-validated data.
What is LiNO3?
Lithium nitrate is a stable, semiconducting lithium salt widely utilized for its thermal properties in industrial heat transfer and energy-related applications.
What is LiNO3 used for?
What is the band gap of LiNO3?
Is LiNO3 a metal, semiconductor, or insulator?
Is LiNO3 thermodynamically stable?
What is the crystal structure of LiNO3?
How many polymorphs of LiNO3 are known?
What elements does LiNO3 contain?
Where does the data for LiNO3 come from?
How It Compares
Within the lithium oxides class.
Unlike the transition metal-heavy members of the lithium oxide class such as LiCoO2 or LiNiO2, which are primarily utilized as cathode materials in lithium-ion batteries due to their redox-active metal centers, LiNO3 functions as a distinct salt with unique solubility and thermal characteristics that differentiate it from the complex mixed-metal oxides.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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