LiHF2
Lithium bifluoride · Lithium hydrogen fluoride
LiHF2 is a stable, insulating hydrogen-containing compound that serves as a model system for studying complex hydride structures.
About Lithium bifluoride
Lithium bifluoride is a thermodynamically stable compound within the hydrogen storage hydride class. As a wide-gap insulator, it exhibits distinct electronic properties that differentiate it from metallic or semi-conducting hydride systems, making it a point of interest for fundamental materials science investigations.
Its structural diversity is evidenced by numerous reported configurations across multiple databases. This complexity highlights its role as a significant candidate for understanding hydrogen bonding and coordination in solid-state systems, providing a unique perspective on how light elements interact within stable crystalline frameworks.
Key Properties
Cross-validated computational properties for Lithium bifluoride, 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 LiHF2. 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 LiHF2, 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. |
|---|---|---|---|---|---|
| — | — | 8.98 | 0.0000 | -2.509 | — |
| C2/m (No. 12) | monoclinic | 8.34 | 0.0000 | -2.426 | — |
| R-3m (No. 166) | trigonal | 8.04 | 0.0000 | -4.822 | 2.34 |
| R-3m (No. 166) | trigonal | 8.42 | 0.0169 | -2.410 | — |
| C2/m (No. 12) | monoclinic | 8.51 | 0.0216 | -4.800 | 2.32 |
| C2/m (No. 12) | monoclinic | 9.11 | 0.0841 | -2.342 | — |
| — | — | 8.99 | 0.1210 | -2.388 | — |
| C2/m (No. 12) | monoclinic | 8.29 | 0.3624 | -4.459 | 2.60 |
| P-1 (No. 2) | triclinic | — | — | — | 2.34 |
| C2/m (No. 12) | monoclinic | — | — | — | 1.67 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.01 |
Applications
Where Lithium bifluoride is used.
Frequently Asked Questions
Common questions about Lithium bifluoride, answered from cross-validated data.
What is LiHF2?
LiHF2 is a stable, insulating hydrogen-containing compound that serves as a model system for studying complex hydride structures.
What is LiHF2 used for?
What is the band gap of LiHF2?
Is LiHF2 a metal, semiconductor, or insulator?
Is LiHF2 thermodynamically stable?
What is the crystal structure of LiHF2?
What is the density of LiHF2?
How many polymorphs of LiHF2 are known?
What elements does LiHF2 contain?
Where does the data for LiHF2 come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike more conventional binary hydrides such as LiH or MgH2, which are primarily investigated for their high gravimetric hydrogen density, LiHF2 incorporates fluorine into its structure, altering its chemical landscape. While siblings like CaH2 and AlH3 are widely recognized for their practical storage potential, LiHF2 serves as a specialized member of the class, offering a unique structural motif that contrasts with the simpler metal-hydrogen bonding found in materials like BH3.
Related Compounds
Other Hydrogen Storage Hydrides 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.
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