LiV3O5F3
LiV3O5F3 is a metastable, semiconducting oxyfluoride compound composed of lithium, vanadium, oxygen, and fluorine.
About LiV3O5F3
LiV3O5F3 is a complex oxyfluoride compound characterized by its semiconducting electronic nature. As a metastable material, it represents a unique structural arrangement of lithium, vanadium, oxygen, and fluorine atoms that offers distinct pathways for ion mobility and electronic transport.
This compound is of significant interest in materials science due to its structural diversity, with multiple reported configurations across various databases. Its specific chemical composition allows for flexible coordination environments, making it a subject of ongoing research for specialized functional applications in energy-related technologies.
Key Properties
Cross-validated computational properties for LiV3O5F3, 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 LiV3O5F3, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 1.13 | 0.0680 | -7.660 | 3.83 |
| Cc (No. 9) | monoclinic | 1.14 | 0.0747 | -7.653 | 3.81 |
| Pm (No. 6) | monoclinic | 0.74 | 0.1101 | -7.618 | 3.28 |
| Pm (No. 6) | monoclinic | 0.42 | 0.1128 | -7.615 | 3.29 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.83 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.21 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.81 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.97 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.00 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.21 |
| Cc (No. 9) | — | — | — | — | — |
Applications
Where LiV3O5F3 is used.
Frequently Asked Questions
Common questions about LiV3O5F3, answered from cross-validated data.
What is LiV3O5F3?
LiV3O5F3 is a metastable, semiconducting oxyfluoride compound composed of lithium, vanadium, oxygen, and fluorine.
What is LiV3O5F3 used for?
What is the band gap of LiV3O5F3?
Is LiV3O5F3 a metal, semiconductor, or insulator?
Is LiV3O5F3 thermodynamically stable?
What is the crystal structure of LiV3O5F3?
What is the density of LiV3O5F3?
How many polymorphs of LiV3O5F3 are known?
What elements does LiV3O5F3 contain?
Where does the data for LiV3O5F3 come from?
How It Compares
As a unique oxyfluoride, LiV3O5F3 occupies a specialized niche within inorganic materials science. While it currently stands as a distinct entry without direct structural siblings in this context, its metastable nature and semiconducting behavior position it as a candidate for comparative studies against more conventional vanadium-based oxides and fluorides.
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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