NaLiCO3
lithium sodium carbonate · sodium lithium carbonate
Lithium sodium carbonate is a double salt that exists as a solid crystalline material. It is primarily utilized in high-temperature electrochemical systems and as a component in specialized molten salt mixtures.
CLiNaO
Overview
Key Properties
Cross-validated computational properties for lithium sodium carbonate, 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.
4.31–4.52 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NaLiCO3, 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. |
|---|---|---|---|---|---|
| P-6 (No. 174) | hexagonal | 4.46 | 0.0000 | -6.720 | 2.19 |
| P1 (No. 1) | triclinic | 4.52 | 0.0000 | -6.720 | 2.20 |
| P-6 (No. 174) | hexagonal | 4.46 | 0.0003 | -6.720 | 2.20 |
| P-62m (No. 189) | hexagonal | 4.31 | 0.0094 | -6.711 | 2.14 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 2.2139 | -4.506 | 1.77 |
| P-6m2 (No. 187) | — | — | — | — | — |
| P-6 (No. 174) | — | — | — | — | — |
| P-6 (No. 174) | — | — | — | — | — |
| P-6 (No. 174) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 2.31 |
Uses
Applications
Where lithium sodium carbonate is used.
molten carbonate fuel cellselectrolyte componentshigh-temperature chemical processing
Reference
Frequently Asked Questions
Common questions about lithium sodium carbonate, answered from cross-validated data.
What is NaLiCO3?
Lithium sodium carbonate is a double salt that exists as a solid crystalline material. It is primarily utilized in high-temperature electrochemical systems and as a component in specialized molten salt mixtures.
More questions
What is NaLiCO3 used for?
lithium sodium carbonate (NaLiCO3) is used in molten carbonate fuel cells, electrolyte components, and high-temperature chemical processing.
What is the band gap of NaLiCO3?
lithium sodium carbonate (NaLiCO3) has a DFT-computed band gap of 4.31–4.52 eV across 10 reported structures.
Is NaLiCO3 a metal, semiconductor, or insulator?
With a wide band gap up to 4.52 eV it is an insulator / wide-band-gap material.
Is NaLiCO3 thermodynamically stable?
Yes — lithium sodium carbonate (NaLiCO3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NaLiCO3?
The lowest-energy reported polymorph of lithium sodium carbonate (NaLiCO3) is hexagonal symmetry, space group P-6 (No. 174).
What is the density of NaLiCO3?
The computed density of the ground-state structure of lithium sodium carbonate (NaLiCO3) is 2.19 g/cm³.
How many polymorphs of NaLiCO3 are known?
10 structures of NaLiCO3 are reported across 3 databases, spanning 5 distinct space groups.
What elements does NaLiCO3 contain?
lithium sodium carbonate (NaLiCO3) contains C, Li, Na, and O (4 elements).
Where does the data for NaLiCO3 come from?
NaLiCO3 data is cross-referenced from materials_project, jarvis, cod.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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