LiMn2F5
LiMn2F5 is a metastable, insulating fluoride compound known for its significant structural complexity and diversity.
About LiMn2F5
LiMn2F5 is a complex fluoride compound that exhibits a wide-band-gap insulating electronic profile. As a metastable phase, it represents a unique configuration within inorganic fluoride chemistry, drawing interest for its potential role in advanced materials development.
Its structural landscape is notably rich, with numerous reported configurations across major materials databases. This high degree of structural variability highlights the compound's complexity and its importance in fundamental studies concerning lithium-manganese-fluorine systems.
Key Properties
Cross-validated computational properties for LiMn2F5, aggregated across 2 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 LiMn2F5. 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 LiMn2F5, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 2.46 | 0.0165 | -2.580 | — |
| C2/c (No. 15) | monoclinic | 2.46 | 0.0166 | -2.580 | — |
| C2/c (No. 15) | monoclinic | 3.20 | 0.0315 | -6.710 | 3.10 |
| Cmcm (No. 63) | orthorhombic | 3.08 | 0.0373 | -6.704 | 3.09 |
| Pnnm (No. 58) | orthorhombic | 3.15 | 0.0391 | -6.703 | 2.80 |
| P-1 (No. 2) | triclinic | 3.33 | 0.0441 | -6.698 | 3.22 |
| Cmcm (No. 63) | orthorhombic | 1.92 | 0.0459 | -2.550 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0461 | -6.696 | 3.43 |
| C2/c (No. 15) | monoclinic | 3.45 | 0.0497 | -6.692 | 3.96 |
| P21/c (No. 14) | monoclinic | 3.00 | 0.0565 | -6.685 | 3.43 |
| C2/c (No. 15) | monoclinic | 1.92 | 0.0603 | -6.681 | 3.27 |
| Pnma (No. 62) | orthorhombic | 3.28 | 0.0690 | -6.673 | 2.96 |
Frequently Asked Questions
Common questions about LiMn2F5, answered from cross-validated data.
What is LiMn2F5?
LiMn2F5 is a metastable, insulating fluoride compound known for its significant structural complexity and diversity.
What is the band gap of LiMn2F5?
Is LiMn2F5 a metal, semiconductor, or insulator?
Is LiMn2F5 thermodynamically stable?
What is the crystal structure of LiMn2F5?
How many polymorphs of LiMn2F5 are known?
What elements does LiMn2F5 contain?
Where does the data for LiMn2F5 come from?
How It Compares
As a distinct member of the lithium-manganese-fluoride family, LiMn2F5 occupies a specialized niche where its metastable nature and insulating properties define its behavior compared to more conventional, thermodynamically stable fluoride salts.
Data sources & attribution
- 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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