LiVOF3
This compound is a complex inorganic material consisting of lithium, vanadium, oxygen, and fluorine. It is primarily investigated in materials science research for its potential role as a cathode material in advanced battery technologies.
FLiOV
Overview
Key Properties
Cross-validated computational properties for LiVOF3, 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.
0.21–2.66 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.
0.015 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.
55
3 databases, 11 space groups
Crystallography
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 (No. 4) | monoclinic | 1.58 | 0.0149 | -6.592 | 2.88 |
| P21/c (No. 14) | monoclinic | 1.90 | 0.0200 | -6.586 | 3.17 |
| P21/c (No. 14) | monoclinic | 2.00 | 0.0277 | -6.579 | 3.40 |
| Pna21 (No. 33) | orthorhombic | 2.13 | 0.0285 | -6.578 | 3.22 |
| P21/c (No. 14) | monoclinic | 2.19 | 0.0313 | -6.565 | 3.05 |
| Pc (No. 7) | monoclinic | 2.23 | 0.0338 | -6.573 | 2.69 |
| C2 (No. 5) | monoclinic | 1.92 | 0.0348 | -6.572 | 3.14 |
| P21/c (No. 14) | monoclinic | 2.22 | 0.0418 | -6.565 | 3.04 |
| P-1 (No. 2) | triclinic | 1.29 | 0.0427 | -6.564 | 3.25 |
| P1 (No. 1) | triclinic | 1.66 | 0.0431 | -6.563 | 2.90 |
| P41 (No. 76) | tetragonal | 2.12 | 0.0478 | -6.559 | 2.80 |
| P212121 (No. 19) | orthorhombic | 1.89 | 0.0562 | -6.550 | 2.83 |
Uses
Applications
Where LiVOF3 is used.
Lithium-ion battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about LiVOF3, answered from cross-validated data.
What is LiVOF3?
This compound is a complex inorganic material consisting of lithium, vanadium, oxygen, and fluorine. It is primarily investigated in materials science research for its potential role as a cathode material in advanced battery technologies.
More questions
What is LiVOF3 used for?
LiVOF3 is used in lithium-ion battery research and electrochemical energy storage development.
What is the band gap of LiVOF3?
LiVOF3 has a DFT-computed band gap of 0.21–2.66 eV across 55 reported structures.
Is LiVOF3 a metal, semiconductor, or insulator?
With a band gap up to 2.66 eV it is a semiconductor.
Is LiVOF3 thermodynamically stable?
LiVOF3 has a lowest energy above hull of 0.015 eV/atom (near hull (likely stable)).
What is the crystal structure of LiVOF3?
The lowest-energy reported polymorph of LiVOF3 is monoclinic symmetry, space group P21 (No. 4).
What is the density of LiVOF3?
The computed density of the ground-state structure of LiVOF3 is 2.88 g/cm³.
How many polymorphs of LiVOF3 are known?
55 structures of LiVOF3 are reported across 3 databases, spanning 11 distinct space groups.
What elements does LiVOF3 contain?
LiVOF3 contains F, Li, O, and V (4 elements).
Where does the data for LiVOF3 come from?
LiVOF3 data is cross-referenced from materials_project, mpaloe, jarvis.
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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