LiCN
Lithium cyanide · Lithium monocyanide
Lithium cyanide is a chemical compound composed of lithium and the cyanide group. It is primarily utilized as a reagent in organic synthesis and various chemical manufacturing processes.
CLiN
Overview
Key Properties
Cross-validated computational properties for Lithium cyanide, aggregated across 4 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.
1.91–5.53 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.
0.308 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
17
4 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiCN, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 5.53 | 0.3077 | -7.516 | 1.01 |
| C2/m (No. 12) | monoclinic | 1.91 | 0.4120 | -8.097 | 1.40 |
| P1 (No. 1) | Triclinic | — | — | — | 1.96 |
| Pmmn (No. 59) | — | — | — | — | — |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 1.53 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 1.34 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.85 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.30 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 2.64 |
| Pnma (No. 62) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 2.98 |
| No. 0 | unknown | — | — | — | 0.26 |
Uses
Applications
Where Lithium cyanide is used.
Organic synthesisChemical manufacturingLaboratory research
Reference
Frequently Asked Questions
Common questions about Lithium cyanide, answered from cross-validated data.
What is LiCN?
Lithium cyanide is a chemical compound composed of lithium and the cyanide group. It is primarily utilized as a reagent in organic synthesis and various chemical manufacturing processes.
More questions
What is LiCN used for?
Lithium cyanide (LiCN) is used in organic synthesis, chemical manufacturing, and laboratory research.
What is the band gap of LiCN?
Lithium cyanide (LiCN) has a DFT-computed band gap of 1.91–5.53 eV across 17 reported structures.
Is LiCN a metal, semiconductor, or insulator?
With a wide band gap up to 5.53 eV it is an insulator / wide-band-gap material.
Is LiCN thermodynamically stable?
Lithium cyanide (LiCN) has a lowest energy above hull of 0.308 eV/atom (above hull).
What is the crystal structure of LiCN?
The lowest-energy reported polymorph of Lithium cyanide (LiCN) is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of LiCN?
The computed density of the ground-state structure of Lithium cyanide (LiCN) is 1.01 g/cm³.
How many polymorphs of LiCN are known?
17 structures of LiCN are reported across 4 databases, spanning 9 distinct space groups.
What elements does LiCN contain?
Lithium cyanide (LiCN) contains C, Li, and N (3 elements).
Where does the data for LiCN come from?
LiCN data is cross-referenced from materials_project, mpaloe, jarvis, cod.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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