Li2CuSiO4
Li2CuSiO4 is a metastable, semiconducting silicate compound known for its diverse structural configurations.
About Li2CuSiO4
Li2CuSiO4 is a complex silicate compound characterized by its semiconducting electronic nature. As a metastable phase, it represents a unique structural arrangement within the lithium-copper-silicon-oxygen system, offering researchers a distinct platform to investigate ion mobility and structural stability.
Its significance lies in the diverse structural configurations it can adopt, with numerous reported variations documented in materials databases. This structural flexibility makes it a subject of interest for fundamental studies in solid-state chemistry and potential electrochemical applications.
Key Properties
Cross-validated computational properties for Li2CuSiO4, aggregated across 2 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li2CuSiO4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li2CuSiO4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0542 | -6.485 | 3.30 |
| I-42m (No. 121) | tetragonal | 0.00 | 0.0585 | -6.481 | 3.39 |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.0630 | -6.477 | 3.39 |
| P21/c (No. 14) | monoclinic | 0.14 | 0.0639 | -6.476 | 3.27 |
| I-42m (No. 121) | tetragonal | 0.12 | 0.0640 | -2.153 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0648 | -6.475 | 3.35 |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.0658 | -2.152 | — |
| P3121 (No. 152) | trigonal | 0.52 | 0.0669 | -6.473 | 3.36 |
| Pna21 (No. 33) | orthorhombic | 0.00 | 0.0679 | -6.472 | 3.34 |
| Pna21 (No. 33) | orthorhombic | 0.00 | 0.0694 | -6.470 | 3.31 |
| Pc (No. 7) | monoclinic | 0.00 | 0.0721 | -6.468 | 3.37 |
| Pna21 (No. 33) | orthorhombic | 0.00 | 0.0757 | -6.464 | 3.27 |
Applications
Where Li2CuSiO4 is used.
Frequently Asked Questions
Common questions about Li2CuSiO4, answered from cross-validated data.
What is Li2CuSiO4?
Li2CuSiO4 is a metastable, semiconducting silicate compound known for its diverse structural configurations.
What is Li2CuSiO4 used for?
What is the band gap of Li2CuSiO4?
Is Li2CuSiO4 a metal, semiconductor, or insulator?
Is Li2CuSiO4 thermodynamically stable?
What is the crystal structure of Li2CuSiO4?
What is the density of Li2CuSiO4?
How many polymorphs of Li2CuSiO4 are known?
What elements does Li2CuSiO4 contain?
Where does the data for Li2CuSiO4 come from?
How It Compares
As a metastable silicate, this compound serves as a specialized example of complex lithium-based polyanionic materials. Within its class, it is notable for the high degree of structural polymorphism observed, distinguishing it as a versatile candidate for exploring how copper and lithium coordination environments influence overall material stability.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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