Nb3O7F
Nb3O7F is a semiconducting niobium oxyfluoride compound that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
About Nb3O7F
Nb3O7F is a complex niobium oxyfluoride that exhibits semiconducting electronic properties. Its composition, which incorporates both oxygen and fluorine anions, allows for a versatile crystal chemistry that is of significant interest for structural studies.
As a near-hull material, this compound is considered a promising candidate for experimental synthesis. The presence of multiple reported structures across databases underscores its complexity and the potential for tuning its physical properties through structural modifications.
Key Properties
Cross-validated computational properties for Nb3O7F, 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.
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 Nb3O7F, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.38 | 0.0080 | -9.152 | 4.15 |
| Cmmm (No. 65) | orthorhombic | 1.49 | 0.0276 | -9.133 | 4.88 |
| Cmmm (No. 65) | orthorhombic | 0.74 | 0.0628 | -9.097 | 4.15 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 4.88 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 5.13 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 4.97 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 4.15 |
| Cmmm (No. 65) | — | — | — | — | — |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 4.36 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 4.22 |
Applications
Where Nb3O7F is used.
Frequently Asked Questions
Common questions about Nb3O7F, answered from cross-validated data.
What is Nb3O7F?
Nb3O7F is a semiconducting niobium oxyfluoride compound that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
What is Nb3O7F used for?
What is the band gap of Nb3O7F?
Is Nb3O7F a metal, semiconductor, or insulator?
Is Nb3O7F thermodynamically stable?
What is the crystal structure of Nb3O7F?
What is the density of Nb3O7F?
How many polymorphs of Nb3O7F are known?
What elements does Nb3O7F contain?
Where does the data for Nb3O7F come from?
How It Compares
As a distinct niobium-based oxyfluoride, Nb3O7F serves as a specialized example of how anion substitution can influence the electronic and structural landscape of transition metal compounds. It occupies a unique niche in materials science where the interplay between oxygen and fluorine coordination dictates its semiconducting nature.
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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