LiFe2OF5
LiFe2OF5 is a metastable semiconducting oxyfluoride material characterized by its complex structural composition.
About LiFe2OF5
LiFe2OF5 is an intriguing oxyfluoride compound that exhibits semiconducting electronic behavior. As a metastable phase, it represents a complex arrangement of lithium, iron, oxygen, and fluorine atoms that offers unique insights into the structural diversity of mixed-anion materials.
Its existence across multiple reported structures highlights its significance in solid-state chemistry. Researchers study this compound to better understand the interplay between its anionic framework and electronic properties, which is essential for developing new functional materials.
Key Properties
Cross-validated computational properties for LiFe2OF5, 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 LiFe2OF5, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 2.29 | 0.0313 | -6.275 | 3.67 |
| Ama2 (No. 40) | orthorhombic | 2.39 | 0.0510 | -6.255 | 3.70 |
| Cc (No. 9) | monoclinic | 2.30 | 0.0597 | -6.246 | 3.69 |
| P1 (No. 1) | triclinic | 1.91 | 0.0652 | -6.241 | 3.61 |
| P1 (No. 1) | triclinic | 2.20 | 0.0756 | -6.230 | 3.82 |
| P1 (No. 1) | triclinic | 2.19 | 0.0767 | -6.229 | 3.83 |
| Pc (No. 7) | monoclinic | 1.76 | 0.0809 | -6.225 | 3.72 |
| P31 (No. 144) | trigonal | 2.50 | 0.0979 | -6.208 | 3.53 |
| Pc (No. 7) | monoclinic | 2.08 | 0.0988 | -6.207 | 3.86 |
| C2 (No. 5) | monoclinic | 2.00 | 0.1071 | -6.199 | 3.38 |
| P1 (No. 1) | — | — | — | — | — |
| Pc (No. 7) | Monoclinic | — | — | — | 3.91 |
Applications
Where LiFe2OF5 is used.
Frequently Asked Questions
Common questions about LiFe2OF5, answered from cross-validated data.
What is LiFe2OF5?
LiFe2OF5 is a metastable semiconducting oxyfluoride material characterized by its complex structural composition.
What is LiFe2OF5 used for?
What is the band gap of LiFe2OF5?
Is LiFe2OF5 a metal, semiconductor, or insulator?
Is LiFe2OF5 thermodynamically stable?
What is the crystal structure of LiFe2OF5?
What is the density of LiFe2OF5?
How many polymorphs of LiFe2OF5 are known?
What elements does LiFe2OF5 contain?
Where does the data for LiFe2OF5 come from?
How It Compares
As a unique oxyfluoride, LiFe2OF5 occupies a specialized niche in materials science where the combination of multiple anions allows for distinct structural configurations that are not typically found in simpler binary or ternary 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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