LiVOF3
LiVOF3 is a semiconducting oxyfluoride compound that is considered thermodynamically accessible for experimental synthesis.
About LiVOF3
LiVOF3 is a complex oxyfluoride that exhibits semiconducting electronic properties. Its composition, which incorporates lithium, vanadium, oxygen, and fluorine, suggests a versatile framework capable of supporting diverse structural arrangements. The material is characterized by its proximity to the thermodynamic hull, indicating that it is a viable candidate for experimental synthesis and further investigation in materials science research. With a significant number of reported structural configurations across databases, this compound represents a well-documented subject for those studying the interplay between transition metal oxidation states and anionic coordination. Its stability profile makes it an intriguing focus for researchers looking to develop new functional materials with tailored electronic behaviors.
Key Properties
Cross-validated computational properties for LiVOF3, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiVOF3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for LiVOF3, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.04 | 0.0000 | -2.970 | — |
| P21 (No. 4) | monoclinic | 1.52 | 0.0149 | -6.592 | 2.88 |
| P21/c (No. 14) | monoclinic | 0.02 | 0.0192 | -2.951 | — |
| P21/c (No. 14) | monoclinic | 1.85 | 0.0200 | -6.586 | 3.17 |
| P21/c (No. 14) | monoclinic | 1.83 | 0.0277 | -6.579 | 3.40 |
| Pna21 (No. 33) | orthorhombic | 2.14 | 0.0285 | -6.578 | 3.22 |
| Pc (No. 7) | monoclinic | 2.22 | 0.0338 | -6.573 | 2.69 |
| C2 (No. 5) | monoclinic | 1.91 | 0.0348 | -6.572 | 3.14 |
| P21/c (No. 14) | monoclinic | 2.15 | 0.0418 | -6.565 | 3.04 |
| P-1 (No. 2) | triclinic | 1.25 | 0.0427 | -6.564 | 3.25 |
| P1 (No. 1) | triclinic | 1.66 | 0.0431 | -6.563 | 2.90 |
| P41 (No. 76) | tetragonal | 2.11 | 0.0478 | -6.559 | 2.80 |
Applications
Where LiVOF3 is used.
Frequently Asked Questions
Common questions about LiVOF3, answered from cross-validated data.
What is LiVOF3?
LiVOF3 is a semiconducting oxyfluoride compound that is considered thermodynamically accessible for experimental synthesis.
What is LiVOF3 used for?
What is the band gap of LiVOF3?
Is LiVOF3 a metal, semiconductor, or insulator?
Is LiVOF3 thermodynamically stable?
What is the crystal structure of LiVOF3?
What is the density of LiVOF3?
How many polymorphs of LiVOF3 are known?
What elements does LiVOF3 contain?
Where does the data for LiVOF3 come from?
How It Compares
As a unique oxyfluoride, LiVOF3 occupies a specialized niche in materials research, serving as a representative example of how mixed-anion systems can be tuned to achieve semiconducting behavior. While it stands as a distinct entity in this study, its structural diversity mirrors the complexity often sought in advanced inorganic frameworks, positioning it as a foundational material for exploring the potential of vanadium-based compounds in solid-state chemistry.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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