LiNi5O5F
LiNi5O5F is a metastable, semiconducting lithium transition-metal oxyfluoride used in advanced materials research.
About LiNi5O5F
LiNi5O5F is a complex layered lithium transition-metal oxide characterized by its semiconducting electronic structure. This compound represents a unique intersection of lithium-based chemistry and oxyfluoride integration, offering distinct structural pathways for ion mobility within its crystalline framework. As a metastable phase, it holds significant interest for researchers investigating non-equilibrium synthesis techniques. Its existence within the broader family of lithium-based materials highlights the diversity of coordination environments possible when incorporating fluorine into traditional oxide lattices.
Key Properties
Cross-validated computational properties for LiNi5O5F, 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 LiNi5O5F, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 2.44 | 0.0597 | -6.271 | 5.91 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 6.19 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.91 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 6.09 |
Applications
Where LiNi5O5F is used.
Frequently Asked Questions
Common questions about LiNi5O5F, answered from cross-validated data.
What is LiNi5O5F?
LiNi5O5F is a metastable, semiconducting lithium transition-metal oxyfluoride used in advanced materials research.
What is LiNi5O5F used for?
What is the band gap of LiNi5O5F?
Is LiNi5O5F a metal, semiconductor, or insulator?
Is LiNi5O5F thermodynamically stable?
What is the crystal structure of LiNi5O5F?
What is the density of LiNi5O5F?
How many polymorphs of LiNi5O5F are known?
What elements does LiNi5O5F contain?
Where does the data for LiNi5O5F come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the class of layered lithium transition-metal oxides, LiNi5O5F is distinct from well-established cathode materials like LiCoO2 and LiNiO2 due to its metastable nature and the inclusion of fluorine. While compounds like LiNiO2 are primarily studied for their high-capacity reversible intercalation, LiNi5O5F serves as a specialized structural variant that challenges standard synthesis paradigms, positioning it as an exploratory candidate rather than a drop-in replacement for conventional battery materials.
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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