Li2Si2Ni2O7
Li2Si2Ni2O7 is a metastable, wide-gap insulating quaternary oxide composed of lithium, silicon, nickel, and oxygen.
About Li2Si2Ni2O7
Li2Si2Ni2O7 is a complex oxide featuring a combination of lithium, silicon, nickel, and oxygen. As a wide-gap insulator, it exhibits electronic properties characteristic of highly stable dielectric materials, though it exists in a metastable state that makes its synthesis and characterization a subject of significant interest in solid-state chemistry. The material is primarily studied for its structural complexity and the interplay between its constituent cations. Its existence across multiple databases highlights its role in ongoing investigations into multi-component oxide systems. Researchers examine this compound to better understand how transition metals like nickel integrate into silicate frameworks, which is essential for developing novel functional ceramics and potential battery-related materials.
Key Properties
Cross-validated computational properties for Li2Si2Ni2O7, 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 Li2Si2Ni2O7, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.29 | 0.0710 | -7.080 | 3.46 |
| Ama2 (No. 40) | orthorhombic | 3.50 | 0.0774 | -7.073 | 3.62 |
| Ama2 (No. 40) | Orthorhombic | — | — | — | 3.62 |
| Ama2 (No. 40) | Orthorhombic | — | — | — | 3.71 |
| Ama2 (No. 40) | — | — | — | — | — |
| Ama2 (No. 40) | Orthorhombic | — | — | — | 3.82 |
Applications
Where Li2Si2Ni2O7 is used.
Frequently Asked Questions
Common questions about Li2Si2Ni2O7, answered from cross-validated data.
What is Li2Si2Ni2O7?
Li2Si2Ni2O7 is a metastable, wide-gap insulating quaternary oxide composed of lithium, silicon, nickel, and oxygen.
What is Li2Si2Ni2O7 used for?
What is the band gap of Li2Si2Ni2O7?
Is Li2Si2Ni2O7 a metal, semiconductor, or insulator?
Is Li2Si2Ni2O7 thermodynamically stable?
What is the crystal structure of Li2Si2Ni2O7?
What is the density of Li2Si2Ni2O7?
How many polymorphs of Li2Si2Ni2O7 are known?
What elements does Li2Si2Ni2O7 contain?
Where does the data for Li2Si2Ni2O7 come from?
How It Compares
As a unique multi-component oxide, Li2Si2Ni2O7 occupies a specialized niche in materials science where the coordination environment of nickel within a silicate-lithium matrix is the primary focus. Unlike simpler binary or ternary oxides, this compound represents a more intricate structural arrangement, serving as a model system for exploring the stability limits of complex quaternary insulating frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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