LiMn2F6
This inorganic compound is a lithium manganese fluoride material primarily studied for its electrochemical properties. It is investigated as a potential component in advanced battery technologies and solid-state ion conductors.
FLiMn
Overview
Key Properties
Cross-validated computational properties for LiMn2F6, 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.
0.25–0.96 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.
0.015 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiMn2F6, 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. |
|---|---|---|---|---|---|
| P321 (No. 150) | trigonal | 0.31 | 0.0149 | -6.454 | 3.86 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0203 | -6.449 | 3.51 |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0245 | -6.444 | 3.55 |
| C2 (No. 5) | monoclinic | 0.96 | 0.0668 | -6.402 | 3.36 |
| C2/m (No. 12) | monoclinic | 0.25 | 0.0907 | -6.378 | 3.42 |
| P321 (No. 150) | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| P321 (No. 150) | Trigonal | — | — | — | 3.61 |
| P321 (No. 150) | Trigonal | — | — | — | 3.85 |
| P42/mnm (No. 136) | Tetragonal | — | — | — | 3.76 |
| P42/mnm (No. 136) | Tetragonal | — | — | — | 3.81 |
Uses
Applications
Where LiMn2F6 is used.
Battery researchSolid-state electrolyte developmentMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about LiMn2F6, answered from cross-validated data.
What is LiMn2F6?
This inorganic compound is a lithium manganese fluoride material primarily studied for its electrochemical properties. It is investigated as a potential component in advanced battery technologies and solid-state ion conductors.
More questions
What is LiMn2F6 used for?
LiMn2F6 is used in battery research, solid-state electrolyte development, and materials science experimentation.
What is the band gap of LiMn2F6?
LiMn2F6 has a DFT-computed band gap of 0.25–0.96 eV across 15 reported structures.
Is LiMn2F6 a metal, semiconductor, or insulator?
With a band gap up to 0.96 eV it is a semiconductor.
Is LiMn2F6 thermodynamically stable?
LiMn2F6 has a lowest energy above hull of 0.015 eV/atom (near hull (likely stable)).
What is the crystal structure of LiMn2F6?
The lowest-energy reported polymorph of LiMn2F6 is trigonal symmetry, space group P321 (No. 150).
What is the density of LiMn2F6?
The computed density of the ground-state structure of LiMn2F6 is 3.86 g/cm³.
How many polymorphs of LiMn2F6 are known?
15 structures of LiMn2F6 are reported across 3 databases, spanning 6 distinct space groups.
What elements does LiMn2F6 contain?
LiMn2F6 contains F, Li, and Mn (3 elements).
Where does the data for LiMn2F6 come from?
LiMn2F6 data is cross-referenced from materials_project, jarvis, mpaloe.
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).
- mpaloe — Data from mpaloe.
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