LiVOF4
Lithium vanadium oxyfluoride is a complex inorganic compound studied primarily for its electrochemical properties. It is investigated as a potential electrode material for advanced battery technologies due to its structural characteristics.
FLiOV
Overview
Key Properties
Cross-validated computational properties for LiVOF4, 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.
2.16–3.02 eV
Range across DFT structures
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.
0.018 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiVOF4, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 3.02 | 0.0181 | -6.216 | 2.67 |
| P-1 (No. 2) | triclinic | 2.20 | 0.0362 | -6.198 | 2.63 |
| Cmc21 (No. 36) | orthorhombic | 2.16 | 0.0407 | -6.193 | 2.63 |
| P21 (No. 4) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 2.63 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.79 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.71 |
| P1 (No. 1) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| P-1 (No. 2) | — | — | — | — | — |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 2.63 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 2.81 |
Uses
Applications
Where LiVOF4 is used.
Battery researchEnergy storage materials development
Reference
Frequently Asked Questions
Common questions about LiVOF4, answered from cross-validated data.
What is LiVOF4?
Lithium vanadium oxyfluoride is a complex inorganic compound studied primarily for its electrochemical properties. It is investigated as a potential electrode material for advanced battery technologies due to its structural characteristics.
More questions
What is LiVOF4 used for?
LiVOF4 is used in battery research and energy storage materials development.
What is the band gap of LiVOF4?
LiVOF4 has a DFT-computed band gap of 2.16–3.02 eV across 13 reported structures.
Is LiVOF4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.02 eV it is an insulator / wide-band-gap material.
Is LiVOF4 thermodynamically stable?
LiVOF4 has a lowest energy above hull of 0.018 eV/atom (near hull (likely stable)).
What is the crystal structure of LiVOF4?
The lowest-energy reported polymorph of LiVOF4 is triclinic symmetry, space group P1 (No. 1).
What is the density of LiVOF4?
The computed density of the ground-state structure of LiVOF4 is 2.67 g/cm³.
How many polymorphs of LiVOF4 are known?
13 structures of LiVOF4 are reported across 3 databases, spanning 5 distinct space groups.
What elements does LiVOF4 contain?
LiVOF4 contains F, Li, O, and V (4 elements).
Where does the data for LiVOF4 come from?
LiVOF4 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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