CaMn6O5F7
CaMn6O5F7 is a semiconducting oxyfluoride compound that exists in a metastable state with diverse structural possibilities.
About CaMn6O5F7
CaMn6O5F7 is a complex oxyfluoride material that exhibits semiconducting electronic behavior. Its structural configuration, involving a mix of calcium, manganese, oxygen, and fluorine, suggests a unique coordination environment that is of interest for fundamental solid-state studies.
Due to its position relative to the thermodynamic ground state, this compound is considered metastable. The existence of multiple reported structural variations highlights its complexity and the ongoing interest in characterizing its physical properties within the broader landscape of manganese-based inorganic chemistry.
Key Properties
Cross-validated computational properties for CaMn6O5F7, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for CaMn6O5F7, 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 (No. 5) | monoclinic | 0.21 | 0.1359 | -7.616 | 4.05 |
| P1 (No. 1) | triclinic | 0.22 | 0.1675 | -7.584 | 3.69 |
| P1 (No. 1) | triclinic | 0.43 | 0.1796 | -7.572 | 3.60 |
| P1 (No. 1) | triclinic | 0.95 | 0.1879 | -7.564 | 3.76 |
| P1 (No. 1) | triclinic | 0.59 | 0.2041 | -7.548 | 3.85 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.05 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.37 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.27 |
| P1 (No. 1) | Triclinic | — | — | — | 3.60 |
| P1 (No. 1) | Triclinic | — | — | — | 3.89 |
| P1 (No. 1) | Triclinic | — | — | — | 3.77 |
| P1 (No. 1) | Triclinic | — | — | — | 3.98 |
Applications
Where CaMn6O5F7 is used.
Frequently Asked Questions
Common questions about CaMn6O5F7, answered from cross-validated data.
What is CaMn6O5F7?
CaMn6O5F7 is a semiconducting oxyfluoride compound that exists in a metastable state with diverse structural possibilities.
What is CaMn6O5F7 used for?
What is the band gap of CaMn6O5F7?
Is CaMn6O5F7 a metal, semiconductor, or insulator?
Is CaMn6O5F7 thermodynamically stable?
What is the crystal structure of CaMn6O5F7?
What is the density of CaMn6O5F7?
How many polymorphs of CaMn6O5F7 are known?
What elements does CaMn6O5F7 contain?
Where does the data for CaMn6O5F7 come from?
How It Compares
As a specialized oxyfluoride, this compound represents a unique structural arrangement within the broader class of transition metal-based inorganic materials. Its specific stoichiometry and semiconducting nature distinguish it from more conventional oxide or fluoride counterparts, positioning it as a subject of interest for exploring non-equilibrium phase synthesis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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