LiVF3
Lithium vanadium trifluoride is a crystalline inorganic compound studied primarily for its electrochemical properties. It is investigated as a potential electrode material for advanced battery technologies due to the redox activity of the vanadium ions.
FLiV
Overview
Key Properties
Cross-validated computational properties for LiVF3, 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.
1.35–2.81 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.
0.019 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.
40
3 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiVF3, 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. |
|---|---|---|---|---|---|
| R3c (No. 161) | trigonal | 2.65 | 0.0185 | -6.393 | 3.55 |
| Pccn (No. 56) | orthorhombic | 2.09 | 0.0212 | -6.391 | 3.23 |
| Pnna (No. 52) | orthorhombic | 2.72 | 0.0276 | -6.384 | 3.18 |
| Pnma (No. 62) | orthorhombic | 2.62 | 0.0358 | -6.376 | 3.33 |
| P213 (No. 198) | cubic | 2.81 | 0.0372 | -6.375 | 3.25 |
| R-3 (No. 148) | trigonal | 2.55 | 0.0451 | -6.367 | 3.23 |
| Pbca (No. 61) | orthorhombic | 2.56 | 0.0535 | -6.358 | 2.94 |
| C2/c (No. 15) | monoclinic | 2.49 | 0.0703 | -6.342 | 2.81 |
| P213 (No. 198) | cubic | 2.75 | 0.0712 | -6.341 | 3.24 |
| P21/m (No. 11) | monoclinic | 2.41 | 0.0792 | -6.333 | 3.19 |
| P63/mmc (No. 194) | hexagonal | 1.98 | 0.0916 | -6.320 | 2.18 |
| P-1 (No. 2) | triclinic | 1.35 | 0.0943 | -6.317 | 2.92 |
Uses
Applications
Where LiVF3 is used.
Battery researchElectrochemical energy storage developmentSolid-state ionics research
Reference
Frequently Asked Questions
Common questions about LiVF3, answered from cross-validated data.
What is LiVF3?
Lithium vanadium trifluoride is a crystalline inorganic compound studied primarily for its electrochemical properties. It is investigated as a potential electrode material for advanced battery technologies due to the redox activity of the vanadium ions.
More questions
What is LiVF3 used for?
LiVF3 is used in battery research, electrochemical energy storage development, and solid-state ionics research.
What is the band gap of LiVF3?
LiVF3 has a DFT-computed band gap of 1.35–2.81 eV across 40 reported structures.
Is LiVF3 a metal, semiconductor, or insulator?
With a band gap up to 2.81 eV it is a semiconductor.
Is LiVF3 thermodynamically stable?
LiVF3 has a lowest energy above hull of 0.019 eV/atom (near hull (likely stable)).
What is the crystal structure of LiVF3?
The lowest-energy reported polymorph of LiVF3 is trigonal symmetry, space group R3c (No. 161).
What is the density of LiVF3?
The computed density of the ground-state structure of LiVF3 is 3.55 g/cm³.
How many polymorphs of LiVF3 are known?
40 structures of LiVF3 are reported across 3 databases, spanning 12 distinct space groups.
What elements does LiVF3 contain?
LiVF3 contains F, Li, and V (3 elements).
Where does the data for LiVF3 come from?
LiVF3 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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