LiMn2F7
This inorganic compound is a fluoride material containing lithium and manganese. It is primarily studied in the context of solid-state chemistry and materials science research for its structural properties.
FLiMn
Overview
Key Properties
Cross-validated computational properties for LiMn2F7, 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.
0.40–1.96 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.
0.016 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.
16
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiMn2F7, 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 | 1.42 | 0.0161 | -6.213 | 3.70 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0221 | -6.207 | 3.67 |
| P21 (No. 4) | monoclinic | 0.40 | 0.0349 | -6.194 | 3.30 |
| Cc (No. 9) | monoclinic | 1.70 | 0.0638 | -6.166 | 3.23 |
| P-1 (No. 2) | triclinic | 1.69 | 0.0670 | -6.162 | 2.82 |
| P21/c (No. 14) | monoclinic | 1.96 | 0.0715 | -6.158 | 3.09 |
| P2/c (No. 13) | monoclinic | 1.96 | 0.0718 | -6.158 | 2.95 |
| P21/c (No. 14) | monoclinic | 1.59 | 0.0757 | -6.154 | 3.07 |
| P-1 (No. 2) | triclinic | 1.73 | 0.0908 | -6.139 | 2.79 |
| P1 (No. 1) | triclinic | 0.82 | 0.0999 | -6.129 | 3.28 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.37 |
| P-1 (No. 2) | — | — | — | — | — |
Uses
Applications
Where LiMn2F7 is used.
Solid-state chemistry researchMaterials science exploration
Reference
Frequently Asked Questions
Common questions about LiMn2F7, answered from cross-validated data.
What is LiMn2F7?
This inorganic compound is a fluoride material containing lithium and manganese. It is primarily studied in the context of solid-state chemistry and materials science research for its structural properties.
More questions
What is LiMn2F7 used for?
LiMn2F7 is used in solid-state chemistry research and materials science exploration.
What is the band gap of LiMn2F7?
LiMn2F7 has a DFT-computed band gap of 0.40–1.96 eV across 16 reported structures.
Is LiMn2F7 a metal, semiconductor, or insulator?
With a band gap up to 1.96 eV it is a semiconductor.
Is LiMn2F7 thermodynamically stable?
LiMn2F7 has a lowest energy above hull of 0.016 eV/atom (near hull (likely stable)).
What is the crystal structure of LiMn2F7?
The lowest-energy reported polymorph of LiMn2F7 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of LiMn2F7?
The computed density of the ground-state structure of LiMn2F7 is 3.70 g/cm³.
How many polymorphs of LiMn2F7 are known?
16 structures of LiMn2F7 are reported across 3 databases, spanning 7 distinct space groups.
What elements does LiMn2F7 contain?
LiMn2F7 contains F, Li, and Mn (3 elements).
Where does the data for LiMn2F7 come from?
LiMn2F7 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).
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