LiV4O5F7
This complex inorganic material is a lithium vanadium oxyfluoride compound studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced energy storage systems.
FLiOV
Overview
Key Properties
Cross-validated computational properties for LiV4O5F7, 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.
0.63–1.48 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.
0.045 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
26
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for LiV4O5F7, 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 | 0.86 | 0.0455 | -7.296 | 3.37 |
| P1 (No. 1) | triclinic | 1.48 | 0.0503 | -7.291 | 3.38 |
| P1 (No. 1) | triclinic | 0.91 | 0.0508 | -7.290 | 3.36 |
| P1 (No. 1) | triclinic | 1.29 | 0.0520 | -7.289 | 3.37 |
| P1 (No. 1) | triclinic | 1.19 | 0.0579 | -7.283 | 3.38 |
| P1 (No. 1) | triclinic | 0.65 | 0.0593 | -7.282 | 3.38 |
| P1 (No. 1) | triclinic | 0.00 | 0.0648 | -7.276 | 3.35 |
| P1 (No. 1) | triclinic | 0.95 | 0.0724 | -7.269 | 3.38 |
| P1 (No. 1) | triclinic | 0.63 | 0.0753 | -7.266 | 3.36 |
| P1 (No. 1) | triclinic | 1.07 | 0.0933 | -7.248 | 3.33 |
| P1 (No. 1) | triclinic | 0.00 | 1.6027 | -5.739 | 3.37 |
| P1 (No. 1) | triclinic | 0.00 | 4.0550 | -3.286 | 3.37 |
Uses
Applications
Where LiV4O5F7 is used.
Battery researchElectrochemical energy storageSolid-state ionics
Reference
Frequently Asked Questions
Common questions about LiV4O5F7, answered from cross-validated data.
What is LiV4O5F7?
This complex inorganic material is a lithium vanadium oxyfluoride compound studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced energy storage systems.
What is LiV4O5F7 used for?
LiV4O5F7 is used in battery research, electrochemical energy storage, and solid-state ionics.
What is the band gap of LiV4O5F7?
LiV4O5F7 has a DFT-computed band gap of 0.63–1.48 eV across 26 reported structures.
Is LiV4O5F7 a metal, semiconductor, or insulator?
With a band gap up to 1.48 eV it is a semiconductor.
Is LiV4O5F7 thermodynamically stable?
LiV4O5F7 has a lowest energy above hull of 0.045 eV/atom (metastable).
What is the crystal structure of LiV4O5F7?
The lowest-energy reported polymorph of LiV4O5F7 is triclinic symmetry, space group P1 (No. 1).
What is the density of LiV4O5F7?
The computed density of the ground-state structure of LiV4O5F7 is 3.37 g/cm³.
How many polymorphs of LiV4O5F7 are known?
26 structures of LiV4O5F7 are reported across 3 databases, spanning 1 distinct space group.
What elements does LiV4O5F7 contain?
LiV4O5F7 contains F, Li, O, and V (4 elements).
Where does the data for LiV4O5F7 come from?
LiV4O5F7 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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