LiH
Lithium hydride · Lithium monohydride
Lithium hydride is a salt-like compound formed by the reaction of lithium metal with hydrogen gas. It is primarily used as a specialized reducing agent in organic synthesis and as a source of hydrogen gas for various industrial and laboratory applications.
Overview
Key Properties
Cross-validated computational properties for Lithium hydride, 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.
2.98 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
75
4 databases, 19 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiH, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.98 | 0.0000 | -3.410 | 0.81 |
| C2/m (No. 12) | Monoclinic | — | — | — | 0.65 |
| P1 (No. 1) | Triclinic | — | — | — | 0.54 |
| P1 (No. 1) | Triclinic | — | — | — | 0.50 |
| P-1 (No. 2) | Triclinic | — | — | — | 0.53 |
| Cm (No. 8) | Monoclinic | — | — | — | 0.63 |
| P21/c (No. 14) | Monoclinic | — | — | — | 0.34 |
| P21/c (No. 14) | Monoclinic | — | — | — | 0.37 |
| P2/c (No. 13) | Monoclinic | — | — | — | 0.49 |
| Pm (No. 6) | Monoclinic | — | — | — | 0.52 |
| Pm (No. 6) | Monoclinic | — | — | — | 0.57 |
| P-1 (No. 2) | Triclinic | — | — | — | 0.51 |
Uses
Applications
Where Lithium hydride is used.
Reducing agent in organic chemistryHydrogen storage mediumDesiccantNuclear reactor shieldingSynthesis of complex metal hydrides
Reference
Frequently Asked Questions
Common questions about Lithium hydride, answered from cross-validated data.
What is LiH?
Lithium hydride is a salt-like compound formed by the reaction of lithium metal with hydrogen gas. It is primarily used as a specialized reducing agent in organic synthesis and as a source of hydrogen gas for various industrial and laboratory applications.
What is LiH used for?
Lithium hydride (LiH) is used in reducing agent in organic chemistry, hydrogen storage medium, desiccant, nuclear reactor shielding, and synthesis of complex metal hydrides.
What is the band gap of LiH?
Lithium hydride (LiH) has a DFT-computed band gap of 2.98 eV across 75 reported structures.
Is LiH a metal, semiconductor, or insulator?
With a band gap up to 2.98 eV it is a semiconductor.
Is LiH thermodynamically stable?
Yes — Lithium hydride (LiH) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of LiH?
The lowest-energy reported polymorph of Lithium hydride (LiH) is cubic symmetry, space group Fm-3m (No. 225).
What is the density of LiH?
The computed density of the ground-state structure of Lithium hydride (LiH) is 0.81 g/cm³.
How many polymorphs of LiH are known?
75 structures of LiH are reported across 4 databases, spanning 19 distinct space groups.
What elements does LiH contain?
Lithium hydride (LiH) contains H and Li (2 elements).
Where does the data for LiH come from?
LiH data is cross-referenced from materials_project, mpaloe, jarvis.
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Related Compounds
Other Hydrogen Storage Hydrides in the database.
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).
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