LiCrP2HO7
LiCrP2HO7 is a metastable, insulating transition-metal phosphate compound containing lithium, chromium, and phosphorus.
About LiCrP2HO7
LiCrP2HO7 is a complex transition-metal phosphate characterized by its wide-band-gap insulating electronic profile. As a metastable phase, it represents a unique structural arrangement within the broader family of lithium-containing phosphate materials, highlighting the diverse coordination chemistry possible within this class.
The compound is of significant interest in materials science due to its structural complexity, as evidenced by multiple reported configurations across various databases. Its role as a metastable insulator makes it a subject of study for understanding the stability limits and phase behavior of transition-metal phosphates in solid-state systems.
Key Properties
Cross-validated computational properties for LiCrP2HO7, 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 LiCrP2HO7, 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 | 3.12 | 0.0349 | -7.460 | 2.81 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.81 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.01 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.88 |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where LiCrP2HO7 is used.
Frequently Asked Questions
Common questions about LiCrP2HO7, answered from cross-validated data.
What is LiCrP2HO7?
LiCrP2HO7 is a metastable, insulating transition-metal phosphate compound containing lithium, chromium, and phosphorus.
What is LiCrP2HO7 used for?
What is the band gap of LiCrP2HO7?
Is LiCrP2HO7 a metal, semiconductor, or insulator?
Is LiCrP2HO7 thermodynamically stable?
What is the crystal structure of LiCrP2HO7?
What is the density of LiCrP2HO7?
How many polymorphs of LiCrP2HO7 are known?
What elements does LiCrP2HO7 contain?
Where does the data for LiCrP2HO7 come from?
How It Compares
Within the transition-metal phosphates class.
Within the diverse class of transition-metal phosphates, LiCrP2HO7 occupies a distinct niche compared to well-known battery cathode materials like LiFePO4 or LiMnPO4. While its siblings such as LiCrP2O7 are often explored for their electrochemical potential, LiCrP2HO7 stands out as a metastable variant, reflecting the structural flexibility of the chromium-phosphate framework when compared to more common, highly stable members 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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