Li2MnF6
This compound is a lithium manganese fluoride material often studied for its electrochemical properties. It is primarily investigated as a potential cathode material for advanced battery technologies.
FLiMn
Overview
Key Properties
Cross-validated computational properties for Li2MnF6, 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.
2.32–3.21 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.
44
3 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2MnF6, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 2.72 | 0.0000 | -5.587 | 3.39 |
| P321 (No. 150) | trigonal | 2.98 | 0.0021 | -5.584 | 3.36 |
| Pbcn (No. 60) | orthorhombic | 3.21 | 0.0056 | -5.581 | 3.43 |
| P21/c (No. 14) | monoclinic | 2.71 | 0.0107 | -5.576 | 3.11 |
| P-3 (No. 147) | trigonal | 2.92 | 0.0156 | -5.571 | 3.06 |
| P-31c (No. 163) | trigonal | 2.32 | 0.0170 | -5.570 | 3.37 |
| P1 (No. 1) | triclinic | 2.44 | 0.0285 | -5.558 | 2.87 |
| P-31m (No. 162) | trigonal | 2.46 | 0.0286 | -5.558 | 3.25 |
| P-3m1 (No. 164) | trigonal | 2.72 | 0.0336 | -5.553 | 3.10 |
| Pc (No. 7) | monoclinic | 2.83 | 0.0380 | -5.549 | 3.05 |
| P4/mnc (No. 128) | tetragonal | 2.42 | 0.0606 | -5.526 | 2.64 |
| P-3m1 (No. 164) | trigonal | 3.00 | 0.0828 | -5.504 | 2.19 |
Uses
Applications
Where Li2MnF6 is used.
Battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about Li2MnF6, answered from cross-validated data.
What is Li2MnF6?
This compound is a lithium manganese fluoride material often studied for its electrochemical properties. It is primarily investigated as a potential cathode material for advanced battery technologies.
More questions
What is Li2MnF6 used for?
Li2MnF6 is used in battery research and electrochemical energy storage development.
What is the band gap of Li2MnF6?
Li2MnF6 has a DFT-computed band gap of 2.32–3.21 eV across 44 reported structures.
Is Li2MnF6 a metal, semiconductor, or insulator?
With a wide band gap up to 3.21 eV it is an insulator / wide-band-gap material.
Is Li2MnF6 thermodynamically stable?
Yes — Li2MnF6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li2MnF6?
The lowest-energy reported polymorph of Li2MnF6 is tetragonal symmetry, space group P42/mnm (No. 136).
What is the density of Li2MnF6?
The computed density of the ground-state structure of Li2MnF6 is 3.39 g/cm³.
How many polymorphs of Li2MnF6 are known?
44 structures of Li2MnF6 are reported across 3 databases, spanning 13 distinct space groups.
What elements does Li2MnF6 contain?
Li2MnF6 contains F, Li, and Mn (3 elements).
Where does the data for Li2MnF6 come from?
Li2MnF6 data is cross-referenced from materials_project, mpaloe, jarvis.
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).
Analyze Li2MnF6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →