Mn4OF6
This inorganic compound is a complex manganese oxyfluoride. It is primarily studied in academic research for its unique structural properties and magnetic behavior within solid-state chemistry.
Overview
Key Properties
Cross-validated computational properties for Mn4OF6, 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.
1.76–2.30 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.
0.032 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mn4OF6, 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/nmc (No. 137) | tetragonal | 2.30 | 0.0318 | -7.591 | 4.18 |
| P63mc (No. 186) | hexagonal | 1.76 | 0.0887 | -7.534 | 4.32 |
| P42/nmc (No. 137) | — | — | — | — | — |
| P63mc (No. 186) | — | — | — | — | — |
| P42/nmc (No. 137) | Tetragonal | — | — | — | 4.46 |
| P42/nmc (No. 137) | Tetragonal | — | — | — | 4.18 |
| P42/nmc (No. 137) | Tetragonal | — | — | — | 4.40 |
Uses
Applications
Where Mn4OF6 is used.
Solid-state chemistry researchMagnetic materials studiesCrystallographic analysis
Reference
Frequently Asked Questions
Common questions about Mn4OF6, answered from cross-validated data.
What is Mn4OF6?
This inorganic compound is a complex manganese oxyfluoride. It is primarily studied in academic research for its unique structural properties and magnetic behavior within solid-state chemistry.
More questions
What is Mn4OF6 used for?
Mn4OF6 is used in solid-state chemistry research, magnetic materials studies, and crystallographic analysis.
What is the band gap of Mn4OF6?
Mn4OF6 has a DFT-computed band gap of 1.76–2.30 eV across 7 reported structures.
Is Mn4OF6 a metal, semiconductor, or insulator?
With a band gap up to 2.30 eV it is a semiconductor.
Is Mn4OF6 thermodynamically stable?
Mn4OF6 has a lowest energy above hull of 0.032 eV/atom (metastable).
What is the crystal structure of Mn4OF6?
The lowest-energy reported polymorph of Mn4OF6 is tetragonal symmetry, space group P42/nmc (No. 137).
What is the density of Mn4OF6?
The computed density of the ground-state structure of Mn4OF6 is 4.18 g/cm³.
How many polymorphs of Mn4OF6 are known?
7 structures of Mn4OF6 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Mn4OF6 contain?
Mn4OF6 contains F, Mn, and O (3 elements).
Where does the data for Mn4OF6 come from?
Mn4OF6 data is cross-referenced from materials_project, jarvis, mpaloe.
Explore
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
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.
Analyze Mn4OF6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →