LiTiPO5
LiTiPO5 is a stable, insulating titanate compound investigated for its potential utility in electrochemical energy storage systems.
About LiTiPO5
LiTiPO5 is a distinct member of the titanate anode family, characterized by its wide-band-gap insulating electronic nature. As a thermodynamically stable phase residing on the convex hull, it offers a robust structural framework for electrochemical study.
This compound is primarily investigated for its potential role in energy storage systems. Its stability profile makes it a compelling candidate for researchers aiming to understand ion transport and structural integrity in complex oxide frameworks.
Key Properties
Cross-validated computational properties for LiTiPO5, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiTiPO5. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for LiTiPO5, 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. |
|---|---|---|---|---|---|
| — | — | 3.13 | 0.0000 | -2.871 | — |
| Pnma (No. 62) | orthorhombic | 3.10 | 0.0000 | -2.767 | — |
| Pnma (No. 62) | orthorhombic | 3.06 | 0.0000 | -8.041 | 3.26 |
| — | — | 2.96 | 0.0127 | -2.858 | — |
| P-1 (No. 2) | triclinic | 3.07 | 0.0134 | -8.028 | 3.22 |
| P-1 (No. 2) | triclinic | — | — | — | 3.15 |
| P-1 (No. 2) | triclinic | — | — | — | 3.12 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.23 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.11 |
| P-1 (No. 2) | triclinic | — | — | — | 3.25 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.30 |
| P-1 (No. 2) | triclinic | — | — | — | 3.05 |
Applications
Where LiTiPO5 is used.
Frequently Asked Questions
Common questions about LiTiPO5, answered from cross-validated data.
What is LiTiPO5?
LiTiPO5 is a stable, insulating titanate compound investigated for its potential utility in electrochemical energy storage systems.
What is LiTiPO5 used for?
What is the band gap of LiTiPO5?
Is LiTiPO5 a metal, semiconductor, or insulator?
Is LiTiPO5 thermodynamically stable?
What is the crystal structure of LiTiPO5?
What is the density of LiTiPO5?
How many polymorphs of LiTiPO5 are known?
What elements does LiTiPO5 contain?
Where does the data for LiTiPO5 come from?
How It Compares
Within the titanate anodes class.
Within the diverse class of titanate anodes, LiTiPO5 stands out for its unique stoichiometry compared to more traditional lithium-rich structures like Li2TiO3 or Li2Ti3O7. While many siblings in this group are explored for their specific intercalation capabilities, LiTiPO5 provides a different structural landscape that challenges conventional design strategies for high-performance battery electrodes.
Related Compounds
Other Titanate Anodes in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze LiTiPO5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →