Li4CuF7
Li4CuF7 is a metastable semiconducting fluoride compound containing lithium and copper.
About Li4CuF7
Li4CuF7 is a complex fluoride compound composed of lithium, copper, and fluorine. As a semiconducting material, it exhibits distinct electronic behavior that differentiates it from typical ionic insulators, making it a subject of interest for fundamental solid-state research.
This compound is classified as metastable, indicating that its existence depends on specific synthesis conditions rather than global thermodynamic stability. Its structural diversity is highlighted by the multiple reported configurations found in materials databases, reflecting the complexity of its atomic arrangement.
Key Properties
Cross-validated computational properties for Li4CuF7, 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 Li4CuF7, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.86 | 0.0383 | -6.189 | 2.56 |
| C2/c (No. 15) | monoclinic | 0.24 | 0.0848 | -6.142 | 2.60 |
| F-43m (No. 216) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| F-43m (No. 216) | Cubic | — | — | — | 2.68 |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.60 |
| F-43m (No. 216) | Cubic | — | — | — | 2.56 |
| F-43m (No. 216) | Cubic | — | — | — | 2.69 |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.72 |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.71 |
Frequently Asked Questions
Common questions about Li4CuF7, answered from cross-validated data.
What is Li4CuF7?
Li4CuF7 is a metastable semiconducting fluoride compound containing lithium and copper.
What is the band gap of Li4CuF7?
Is Li4CuF7 a metal, semiconductor, or insulator?
Is Li4CuF7 thermodynamically stable?
What is the crystal structure of Li4CuF7?
What is the density of Li4CuF7?
How many polymorphs of Li4CuF7 are known?
What elements does Li4CuF7 contain?
Where does the data for Li4CuF7 come from?
How It Compares
As a unique fluoride phase, Li4CuF7 represents a specialized niche within inorganic materials. Without direct structural siblings in its immediate class, it serves as an important case study for understanding how copper-fluorine coordination environments influence the electronic properties of complex lithium-based systems.
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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