Li2CuPO4
Li2CuPO4 is a metastable transition-metal phosphate semiconductor used in the study of advanced electrochemical materials.
About Li2CuPO4
Li2CuPO4 is a transition-metal phosphate that exhibits semiconducting electronic behavior. As a metastable phase, it represents an intriguing subject for materials science research, particularly in the study of lithium-ion mobility and structural phase transitions within complex phosphate frameworks.
This compound is primarily investigated for its potential role in electrochemical systems. Its unique structural arrangement, supported by a significant number of reported experimental and computational structures, makes it a valuable candidate for exploring new cathode chemistries and solid-state ion conductors.
Key Properties
Cross-validated computational properties for Li2CuPO4, 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 Li2CuPO4, 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. |
|---|---|---|---|---|---|
| Pm (No. 6) | monoclinic | 1.39 | 0.0495 | -6.447 | 3.31 |
| Pnma (No. 62) | orthorhombic | 1.78 | 0.0550 | -6.442 | 3.32 |
| Pmn21 (No. 31) | orthorhombic | 1.68 | 0.0556 | -6.441 | 3.41 |
| Pnma (No. 62) | orthorhombic | 1.58 | 0.0588 | -6.438 | 3.38 |
| P1 (No. 1) | triclinic | 1.39 | 0.0611 | -6.436 | 3.36 |
| P1 (No. 1) | triclinic | 1.20 | 0.0613 | -6.435 | 3.39 |
| P1 (No. 1) | triclinic | 1.18 | 0.0621 | -6.435 | 3.38 |
| Pc (No. 7) | monoclinic | 1.60 | 0.0645 | -6.432 | 3.38 |
| P1 (No. 1) | triclinic | 1.25 | 0.0653 | -6.431 | 3.37 |
| P1 (No. 1) | triclinic | 1.31 | 0.0655 | -6.431 | 3.38 |
| Pm (No. 6) | monoclinic | 1.24 | 0.0655 | -6.431 | 3.38 |
| P21/c (No. 14) | monoclinic | 1.59 | 0.0658 | -6.431 | 3.31 |
Applications
Where Li2CuPO4 is used.
Frequently Asked Questions
Common questions about Li2CuPO4, answered from cross-validated data.
What is Li2CuPO4?
Li2CuPO4 is a metastable transition-metal phosphate semiconductor used in the study of advanced electrochemical materials.
What is Li2CuPO4 used for?
What is the band gap of Li2CuPO4?
Is Li2CuPO4 a metal, semiconductor, or insulator?
Is Li2CuPO4 thermodynamically stable?
What is the crystal structure of Li2CuPO4?
What is the density of Li2CuPO4?
How many polymorphs of Li2CuPO4 are known?
What elements does Li2CuPO4 contain?
Where does the data for Li2CuPO4 come from?
How It Compares
Within the transition-metal phosphates class.
Unlike the widely commercialized LiFePO4, which is highly stable and serves as a benchmark for battery materials, Li2CuPO4 exists in a metastable state that offers different thermodynamic and kinetic profiles. While LiFePO4, LiMnPO4, and LiCoPO4 are well-established olivine-structured cathodes, Li2CuPO4 occupies a distinct niche within the transition-metal phosphate family, providing a unique platform for studying copper-based redox activity in lithium-rich environments.
Related Compounds
Other Transition-Metal Phosphates in the database.
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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