LiCrP2O7
LiCrP2O7 is a thermodynamically stable, insulating transition-metal pyrophosphate used in advanced materials research.
About LiCrP2O7
LiCrP2O7 is a transition-metal phosphate characterized by its insulating electronic nature and robust thermodynamic stability. As a member of the pyrophosphate family, it occupies a position on the convex hull, indicating high structural integrity under ambient conditions.
The compound is a significant subject of study within materials science, supported by extensive structural data across multiple databases. Its stable framework makes it a compelling candidate for exploring ion transport and structural variations in phosphate-based materials.
Key Properties
Cross-validated computational properties for LiCrP2O7, aggregated across 4 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 LiCrP2O7, 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 (No. 4) | monoclinic | 2.73 | 0.0000 | -7.859 | 2.92 |
| C2/c (No. 15) | monoclinic | 2.73 | 0.0125 | -7.846 | 3.17 |
| P21/c (No. 14) | monoclinic | 2.90 | 0.0127 | -7.846 | 3.11 |
| C2 (No. 5) | monoclinic | 2.87 | 0.0198 | -7.839 | 3.32 |
| P-1 (No. 2) | triclinic | 2.52 | 0.0240 | -7.835 | 3.10 |
| P21/c (No. 14) | monoclinic | 3.20 | 0.0270 | -7.832 | 3.09 |
| P21/c (No. 14) | monoclinic | 2.94 | 0.0302 | -7.829 | 3.04 |
| P21/c (No. 14) | monoclinic | 2.96 | 0.0344 | -7.824 | 3.18 |
| C2/m (No. 12) | monoclinic | 3.02 | 0.0387 | -7.820 | 3.29 |
| P21/m (No. 11) | monoclinic | 2.53 | 0.0407 | -7.818 | 3.14 |
| P21/m (No. 11) | monoclinic | 2.57 | 0.0410 | -7.818 | 3.29 |
| P21/c (No. 14) | monoclinic | 2.53 | 0.0437 | -7.815 | 3.29 |
Applications
Where LiCrP2O7 is used.
Frequently Asked Questions
Common questions about LiCrP2O7, answered from cross-validated data.
What is LiCrP2O7?
LiCrP2O7 is a thermodynamically stable, insulating transition-metal pyrophosphate used in advanced materials research.
What is LiCrP2O7 used for?
What is the band gap of LiCrP2O7?
Is LiCrP2O7 a metal, semiconductor, or insulator?
Is LiCrP2O7 thermodynamically stable?
What is the crystal structure of LiCrP2O7?
What is the density of LiCrP2O7?
How many polymorphs of LiCrP2O7 are known?
What elements does LiCrP2O7 contain?
Where does the data for LiCrP2O7 come from?
How It Compares
Within the transition-metal phosphates class.
Within the broader class of transition-metal phosphates, LiCrP2O7 serves as a structural counterpart to well-known battery materials like LiFePO4 and LiCoPO4. While its siblings are frequently utilized for their electrochemical redox properties, LiCrP2O7 is distinguished by its specific pyrophosphate stoichiometry, which differentiates it from the olivine-structured phosphates and simpler orthophosphates like CoPO4.
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).
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