H16O36P8Ti4
H16O36P8Ti4 is a stable, semiconducting titanium-based phosphate used primarily in advanced materials research.
About H16O36P8Ti4
H16O36P8Ti4 is a complex transition-metal phosphate characterized by its semiconducting electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement within the phosphate family, making it an intriguing subject for fundamental investigations into solid-state chemistry.
This compound is primarily utilized in materials science research to explore the diverse coordination environments provided by titanium-based phosphate frameworks. Its structural stability and electronic properties suggest potential utility in specialized catalytic or electrochemical applications where stable, semiconducting inorganic scaffolds are required.
Key Properties
Cross-validated computational properties for H16O36P8Ti4, 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 H16O36P8Ti4, 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/c (No. 14) | monoclinic | 3.00 | 0.0000 | -7.134 | 2.65 |
| P21/c (No. 14) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.66 |
Applications
Where H16O36P8Ti4 is used.
Frequently Asked Questions
Common questions about H16O36P8Ti4, answered from cross-validated data.
What is H16O36P8Ti4?
H16O36P8Ti4 is a stable, semiconducting titanium-based phosphate used primarily in advanced materials research.
What is H16O36P8Ti4 used for?
What is the band gap of H16O36P8Ti4?
Is H16O36P8Ti4 a metal, semiconductor, or insulator?
Is H16O36P8Ti4 thermodynamically stable?
What is the crystal structure of H16O36P8Ti4?
What is the density of H16O36P8Ti4?
How many polymorphs of H16O36P8Ti4 are known?
What elements does H16O36P8Ti4 contain?
Where does the data for H16O36P8Ti4 come from?
How It Compares
Within the transition-metal phosphates class.
Within the broad class of transition-metal phosphates, H16O36P8Ti4 occupies a distinct niche compared to well-known battery cathode materials like LiFePO4 or LiMnPO4. While its siblings are frequently studied for their ion-storage capabilities, this titanium-rich phosphate is valued more for its structural complexity and stability, contrasting with the simpler pyrophosphate structures 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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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