Li3Cr2P4HO14
Li3Cr2P4HO14 is a metastable transition-metal phosphate compound that functions as a wide-gap insulator.
About Li3Cr2P4HO14
Li3Cr2P4HO14 is a complex transition-metal phosphate characterized by its wide-gap insulating electronic profile. As a metastable phase, it represents a unique structural arrangement within the phosphate family, offering distinct pathways for ion transport and structural stability in solid-state systems.
Its significance lies in its potential utility for specialized electrochemical applications where specific coordination environments are required. Researchers study this compound to understand how the inclusion of hydrogen and chromium within the phosphate framework influences the overall stability and performance of the material.
Key Properties
Cross-validated computational properties for Li3Cr2P4HO14, 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 Li3Cr2P4HO14, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.28 | 0.0628 | -7.470 | 2.67 |
| P-1 (No. 2) | triclinic | 1.35 | 0.6679 | -6.865 | 2.67 |
| P-1 (No. 2) | triclinic | 0.00 | 1.5264 | -6.006 | 2.67 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.67 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.85 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.74 |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where Li3Cr2P4HO14 is used.
Frequently Asked Questions
Common questions about Li3Cr2P4HO14, answered from cross-validated data.
What is Li3Cr2P4HO14?
Li3Cr2P4HO14 is a metastable transition-metal phosphate compound that functions as a wide-gap insulator.
What is Li3Cr2P4HO14 used for?
What is the band gap of Li3Cr2P4HO14?
Is Li3Cr2P4HO14 a metal, semiconductor, or insulator?
Is Li3Cr2P4HO14 thermodynamically stable?
What is the crystal structure of Li3Cr2P4HO14?
What is the density of Li3Cr2P4HO14?
How many polymorphs of Li3Cr2P4HO14 are known?
What elements does Li3Cr2P4HO14 contain?
Where does the data for Li3Cr2P4HO14 come from?
How It Compares
Within the transition-metal phosphates class.
Within the diverse landscape of transition-metal phosphates, Li3Cr2P4HO14 occupies a niche position compared to well-characterized battery materials like LiFePO4 or LiMnPO4. While those siblings are widely utilized for their robust performance in commercial energy storage, Li3Cr2P4HO14 is noted for its metastable nature, distinguishing it from the more thermodynamically stable phosphates like LiCrP2O7.
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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