Mn2O3F
This compound is a mixed-anion manganese oxyfluoride. It is primarily studied in academic research settings to explore the structural and electronic properties of transition metal compounds containing both oxygen and fluorine.
Overview
Key Properties
Cross-validated computational properties for Mn2O3F, 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.
1.57 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.
0.068 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
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
29
2 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mn2O3F, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 0.00 | 0.0675 | -7.888 | 4.77 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0688 | -7.887 | 4.61 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.0693 | -7.886 | 4.56 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0694 | -7.886 | 4.61 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0694 | -7.886 | 4.69 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.0708 | -7.885 | 4.59 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.0715 | -7.884 | 4.65 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.0721 | -7.883 | 4.59 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.0732 | -7.882 | 4.64 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.0747 | -7.881 | 4.61 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0752 | -7.880 | 4.64 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0758 | -7.880 | 4.62 |
Uses
Applications
Where Mn2O3F is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Mn2O3F, answered from cross-validated data.
What is Mn2O3F?
This compound is a mixed-anion manganese oxyfluoride. It is primarily studied in academic research settings to explore the structural and electronic properties of transition metal compounds containing both oxygen and fluorine.
More questions
What is Mn2O3F used for?
Mn2O3F is used in materials science research and solid-state chemistry studies.
What is the band gap of Mn2O3F?
Mn2O3F has a DFT-computed band gap of 1.57 eV across 29 reported structures.
Is Mn2O3F a metal, semiconductor, or insulator?
With a band gap up to 1.57 eV it is a semiconductor.
Is Mn2O3F thermodynamically stable?
Mn2O3F has a lowest energy above hull of 0.068 eV/atom (metastable).
What is the crystal structure of Mn2O3F?
The lowest-energy reported polymorph of Mn2O3F is orthorhombic symmetry, space group Imma (No. 74).
What is the density of Mn2O3F?
The computed density of the ground-state structure of Mn2O3F is 4.77 g/cm³.
How many polymorphs of Mn2O3F are known?
29 structures of Mn2O3F are reported across 2 databases, spanning 9 distinct space groups.
What elements does Mn2O3F contain?
Mn2O3F contains F, Mn, and O (3 elements).
Where does the data for Mn2O3F come from?
Mn2O3F data is cross-referenced from materials_project, jarvis.
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).
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