LiFeSi3O8
LiFeSi3O8 is a metastable lithium iron silicate characterized by its wide-gap insulating electronic properties.
About LiFeSi3O8
LiFeSi3O8 is a complex silicate compound containing lithium and iron. As a wide-gap insulating material, it exhibits distinct electronic properties that differentiate it from common conductive oxides, making it a subject of interest in solid-state chemistry and mineralogical studies.
Despite its metastable nature, the compound has been identified in numerous structural configurations across various databases. This structural variety highlights the complexity of lithium-iron-silicate systems and provides researchers with valuable insights into the stability and formation of these intricate inorganic frameworks.
Key Properties
Cross-validated computational properties for LiFeSi3O8, 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 LiFeSi3O8, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.36 | 0.0365 | -7.942 | 2.74 |
| C2/c (No. 15) | monoclinic | 3.12 | 0.0420 | -7.936 | 2.69 |
| P21/c (No. 14) | monoclinic | 3.17 | 0.0485 | -7.930 | 2.69 |
| P-1 (No. 2) | triclinic | 3.20 | 0.0494 | -7.929 | 2.70 |
| C2/c (No. 15) | monoclinic | 3.20 | 0.0569 | -7.921 | 2.66 |
| C2 (No. 5) | monoclinic | 3.26 | 0.0675 | -7.911 | 2.59 |
| P-1 (No. 2) | triclinic | 2.42 | 0.0758 | -7.902 | 2.90 |
| P212121 (No. 19) | orthorhombic | 3.20 | 0.0771 | -7.901 | 2.68 |
| P-1 (No. 2) | triclinic | 0.00 | 4.0909 | -3.887 | 2.90 |
| P-1 (No. 2) | triclinic | 0.00 | 5.0633 | -2.915 | 2.76 |
| P-1 (No. 2) | triclinic | 0.00 | 5.2539 | -2.724 | 2.76 |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where LiFeSi3O8 is used.
Frequently Asked Questions
Common questions about LiFeSi3O8, answered from cross-validated data.
What is LiFeSi3O8?
LiFeSi3O8 is a metastable lithium iron silicate characterized by its wide-gap insulating electronic properties.
What is LiFeSi3O8 used for?
What is the band gap of LiFeSi3O8?
Is LiFeSi3O8 a metal, semiconductor, or insulator?
Is LiFeSi3O8 thermodynamically stable?
What is the crystal structure of LiFeSi3O8?
What is the density of LiFeSi3O8?
How many polymorphs of LiFeSi3O8 are known?
What elements does LiFeSi3O8 contain?
Where does the data for LiFeSi3O8 come from?
How It Compares
As a unique member of the lithium-iron-silicate family, LiFeSi3O8 serves as a critical reference point for understanding metastable phase behavior in complex silicate systems where multiple structural arrangements are possible.
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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