LiV2OF5
LiV2OF5 is a metastable, semiconducting lithium vanadium oxyfluoride used in advanced materials research.
About LiV2OF5
LiV2OF5 is a complex oxyfluoride compound that exhibits semiconducting electronic behavior. As a metastable phase, it represents a unique structural arrangement of lithium, vanadium, oxygen, and fluorine atoms that offers distinct pathways for ion transport and electronic modulation.
This material is of significant interest in materials science due to its structural diversity, with numerous reported configurations across multiple databases. Its specific composition makes it a subject of ongoing investigation for researchers looking to expand the library of functional inorganic solids.
Key Properties
Cross-validated computational properties for LiV2OF5, 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 LiV2OF5. 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 LiV2OF5, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 0.51 | 0.0003 | -2.972 | — |
| P1 (No. 1) | triclinic | 0.57 | 0.0085 | -2.964 | — |
| P3 (No. 143) | trigonal | 0.35 | 0.0128 | -2.959 | — |
| Pc (No. 7) | monoclinic | 0.53 | 0.0164 | -2.956 | — |
| P1 (No. 1) | triclinic | 0.53 | 0.0229 | -2.949 | — |
| P3 (No. 143) | trigonal | 0.35 | 0.0290 | -2.943 | — |
| P32 (No. 145) | trigonal | 0.47 | 0.0371 | -2.935 | — |
| Pc (No. 7) | monoclinic | 0.32 | 0.0405 | -2.932 | — |
| P3121 (No. 152) | trigonal | 0.51 | 0.0430 | -2.929 | — |
| P1 (No. 1) | triclinic | 0.24 | 0.0440 | -2.928 | — |
| P1 (No. 1) | triclinic | 0.33 | 0.0445 | -2.928 | — |
| Pc (No. 7) | monoclinic | 1.80 | 0.0503 | -6.906 | 3.50 |
Applications
Where LiV2OF5 is used.
Frequently Asked Questions
Common questions about LiV2OF5, answered from cross-validated data.
What is LiV2OF5?
LiV2OF5 is a metastable, semiconducting lithium vanadium oxyfluoride used in advanced materials research.
What is LiV2OF5 used for?
What is the band gap of LiV2OF5?
Is LiV2OF5 a metal, semiconductor, or insulator?
Is LiV2OF5 thermodynamically stable?
What is the crystal structure of LiV2OF5?
How many polymorphs of LiV2OF5 are known?
What elements does LiV2OF5 contain?
Where does the data for LiV2OF5 come from?
How It Compares
As a specialized oxyfluoride, LiV2OF5 occupies a unique niche in the landscape of inorganic materials. Without direct structural siblings in this specific class, it serves as a distinct example of how incorporating both oxygen and fluorine into a lithium-vanadium framework can yield metastable phases with semiconducting characteristics.
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)
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