Li4CrF6
Li4CrF6 is a metastable, insulating fluoride compound composed of lithium, chromium, and fluorine.
About Li4CrF6
Li4CrF6 is a complex fluoride material characterized by its insulating electronic nature. As a metastable phase, it represents a unique arrangement of lithium, chromium, and fluorine atoms that requires specific conditions for synthesis and stabilization.
Its significance lies in its role as a subject of structural investigation within the broader field of inorganic fluoride chemistry. Researchers study this compound to better understand the stability limits and coordination environments of chromium-based ionic lattices.
Key Properties
Cross-validated computational properties for Li4CrF6, 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 Li4CrF6, 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/c (No. 14) | monoclinic | 3.02 | 0.0425 | -5.645 | 2.80 |
| C2 (No. 5) | monoclinic | 2.58 | 0.0572 | -5.630 | 2.70 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.80 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.98 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.94 |
Frequently Asked Questions
Common questions about Li4CrF6, answered from cross-validated data.
What is Li4CrF6?
Li4CrF6 is a metastable, insulating fluoride compound composed of lithium, chromium, and fluorine.
What is the band gap of Li4CrF6?
Is Li4CrF6 a metal, semiconductor, or insulator?
Is Li4CrF6 thermodynamically stable?
What is the crystal structure of Li4CrF6?
What is the density of Li4CrF6?
How many polymorphs of Li4CrF6 are known?
What elements does Li4CrF6 contain?
Where does the data for Li4CrF6 come from?
How It Compares
As a distinct inorganic fluoride, Li4CrF6 serves as a specialized case study in structural diversity. While it lacks direct siblings in this specific dataset, it occupies a niche position among complex lithium-chromium halides, offering insights into how metastable configurations can be mapped across multiple structural databases.
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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