Li2CrP2O7
Li2CrP2O7 is a stable, insulating transition-metal phosphate used primarily as a model system in solid-state materials research.
About Li2CrP2O7
Li2CrP2O7 is a transition-metal phosphate characterized by its wide-gap insulating electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration within the broader family of lithium-containing phosphates. Its stability makes it a significant candidate for fundamental studies in solid-state chemistry and materials design. The compound has been extensively characterized, with numerous structural reports documented across major materials databases, highlighting its importance in the exploration of complex polyanionic frameworks. These frameworks are essential for understanding ion transport and structural integrity in advanced electrochemical systems.
Key Properties
Cross-validated computational properties for Li2CrP2O7, 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 Li2CrP2O7, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 3.83 | 0.0000 | -7.571 | 2.65 |
| P21 (No. 4) | monoclinic | 2.23 | 0.0197 | -7.551 | 2.61 |
| C2/m (No. 12) | monoclinic | 3.55 | 0.0288 | -7.542 | 2.79 |
| C2/c (No. 15) | monoclinic | 3.50 | 0.0305 | -7.540 | 2.79 |
| P21/c (No. 14) | monoclinic | 2.39 | 0.0309 | -7.540 | 2.92 |
| C2/c (No. 15) | monoclinic | 3.49 | 0.0364 | -7.535 | 2.75 |
| P21/c (No. 14) | monoclinic | 3.12 | 0.0370 | -7.534 | 2.86 |
| P-1 (No. 2) | triclinic | 3.12 | 0.0478 | -7.523 | 2.78 |
| P21/c (No. 14) | monoclinic | 0.10 | 0.0543 | -7.517 | 2.86 |
| P1 (No. 1) | triclinic | 0.03 | 0.0595 | -7.512 | 2.80 |
| P-1 (No. 2) | triclinic | 0.00 | 2.0080 | -5.563 | 2.82 |
| P-1 (No. 2) | triclinic | 0.00 | 6.1396 | -1.431 | 2.82 |
Applications
Where Li2CrP2O7 is used.
Frequently Asked Questions
Common questions about Li2CrP2O7, answered from cross-validated data.
What is Li2CrP2O7?
Li2CrP2O7 is a stable, insulating transition-metal phosphate used primarily as a model system in solid-state materials research.
What is Li2CrP2O7 used for?
What is the band gap of Li2CrP2O7?
Is Li2CrP2O7 a metal, semiconductor, or insulator?
Is Li2CrP2O7 thermodynamically stable?
What is the crystal structure of Li2CrP2O7?
What is the density of Li2CrP2O7?
How many polymorphs of Li2CrP2O7 are known?
What elements does Li2CrP2O7 contain?
Where does the data for Li2CrP2O7 come from?
How It Compares
Within the transition-metal phosphates class.
Within the diverse class of transition-metal phosphates, Li2CrP2O7 occupies a distinct structural niche compared to well-known olivine-structured materials like LiFePO4 or LiMnPO4. While its siblings such as LiCrP2O7 share similar elemental constituents, the unique stoichiometry of this compound influences its specific lattice arrangement and thermodynamic profile, setting it apart from the more commonly studied pyrophosphates like TiP2O7.
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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