Li2Si2NiO6
This compound is a complex lithium nickel silicate material often studied for its structural properties in solid-state chemistry. It is primarily investigated as a potential candidate for advanced energy storage systems and battery electrode research.
LiNiOSi
Overview
Key Properties
Cross-validated computational properties for Li2Si2NiO6, 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.
3.43–3.92 eV
Range across DFT structures
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.
0.036 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2Si2NiO6, 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 | 3.79 | 0.0358 | -7.215 | 2.92 |
| Fdd2 (No. 43) | orthorhombic | 3.69 | 0.0378 | -7.213 | 2.91 |
| C2 (No. 5) | monoclinic | 3.43 | 0.0510 | -7.200 | 2.91 |
| C2/c (No. 15) | monoclinic | 3.55 | 0.0731 | -7.177 | 2.87 |
| Cc (No. 9) | monoclinic | 3.92 | 0.0734 | -7.177 | 2.87 |
| P21 (No. 4) | monoclinic | 3.43 | 0.0916 | -7.159 | 3.23 |
| Fdd2 (No. 43) | orthorhombic | 3.76 | 0.1005 | -7.150 | 2.90 |
| Pmn21 (No. 31) | orthorhombic | 3.45 | 0.1031 | -7.147 | 3.18 |
| P21 (No. 4) | — | — | — | — | — |
| Fdd2 (No. 43) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| P21 (No. 4) | — | — | — | — | — |
Uses
Applications
Where Li2Si2NiO6 is used.
Battery electrode researchSolid-state electrolyte developmentMaterials science research
Reference
Frequently Asked Questions
Common questions about Li2Si2NiO6, answered from cross-validated data.
What is Li2Si2NiO6?
This compound is a complex lithium nickel silicate material often studied for its structural properties in solid-state chemistry. It is primarily investigated as a potential candidate for advanced energy storage systems and battery electrode research.
More questions
What is Li2Si2NiO6 used for?
Li2Si2NiO6 is used in battery electrode research, solid-state electrolyte development, and materials science research.
What is the band gap of Li2Si2NiO6?
Li2Si2NiO6 has a DFT-computed band gap of 3.43–3.92 eV across 15 reported structures.
Is Li2Si2NiO6 a metal, semiconductor, or insulator?
With a wide band gap up to 3.92 eV it is an insulator / wide-band-gap material.
Is Li2Si2NiO6 thermodynamically stable?
Li2Si2NiO6 has a lowest energy above hull of 0.036 eV/atom (metastable).
What is the crystal structure of Li2Si2NiO6?
The lowest-energy reported polymorph of Li2Si2NiO6 is monoclinic symmetry, space group Pc (No. 7).
What is the density of Li2Si2NiO6?
The computed density of the ground-state structure of Li2Si2NiO6 is 2.92 g/cm³.
How many polymorphs of Li2Si2NiO6 are known?
15 structures of Li2Si2NiO6 are reported across 3 databases, spanning 7 distinct space groups.
What elements does Li2Si2NiO6 contain?
Li2Si2NiO6 contains Li, Ni, O, and Si (4 elements).
Where does the data for Li2Si2NiO6 come from?
Li2Si2NiO6 data is cross-referenced from materials_project, jarvis, mpaloe.
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.
Analyze Li2Si2NiO6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →