LiNi5O3F5
LiNi5O3F5 is a metastable, semiconducting layered lithium transition-metal oxide containing both oxygen and fluorine anions.
About LiNi5O3F5
LiNi5O3F5 belongs to the class of layered lithium transition-metal oxides, characterized by its complex anionic framework incorporating both oxygen and fluorine. As a semiconducting material, it represents a distinct chemical configuration within the broader family of lithium-based battery materials. Its metastable nature suggests a unique synthetic pathway and a high degree of structural sensitivity, making it a subject of significant interest for fundamental solid-state research. The compound is primarily studied for its structural properties rather than as a commercial electrolyte or cathode material. Its existence across multiple databases highlights its role as a key point of comparison for understanding how anionic substitution influences the stability and electronic behavior of transition-metal oxides.
Key Properties
Cross-validated computational properties for LiNi5O3F5, 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 LiNi5O3F5, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 2.66 | 0.0803 | -5.834 | 4.65 |
| R3m (No. 160) | — | — | — | — | — |
| R3m (No. 160) | Trigonal | — | — | — | 4.94 |
| R3m (No. 160) | Trigonal | — | — | — | 4.65 |
| R3m (No. 160) | Trigonal | — | — | — | 4.86 |
Applications
Where LiNi5O3F5 is used.
Frequently Asked Questions
Common questions about LiNi5O3F5, answered from cross-validated data.
What is LiNi5O3F5?
LiNi5O3F5 is a metastable, semiconducting layered lithium transition-metal oxide containing both oxygen and fluorine anions.
What is LiNi5O3F5 used for?
What is the band gap of LiNi5O3F5?
Is LiNi5O3F5 a metal, semiconductor, or insulator?
Is LiNi5O3F5 thermodynamically stable?
What is the crystal structure of LiNi5O3F5?
What is the density of LiNi5O3F5?
How many polymorphs of LiNi5O3F5 are known?
What elements does LiNi5O3F5 contain?
Where does the data for LiNi5O3F5 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Unlike the widely utilized cathode materials LiNiO2 or LiCoO2, which are prized for their high capacity and structural stability, LiNi5O3F5 is a metastable phase that offers a different perspective on the structural flexibility of lithium-metal-oxygen-fluorine systems. While LiNiO2 serves as a benchmark for high-energy density applications, LiNi5O3F5 serves as a specialized structural model that helps researchers map the limits of phase stability in complex layered oxides.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
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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