H4O20P4Ti4
H4O20P4Ti4 is a stable, semiconducting transition-metal phosphate with a complex structural framework used in materials research.
About H4O20P4Ti4
H4O20P4Ti4 is a semiconducting transition-metal phosphate that sits firmly on the convex hull, indicating high thermodynamic stability. Its complex framework, characterized by a rich variety of reported structural phases, highlights its versatility as a fundamental building block in inorganic chemistry.
This compound represents an important intersection of titanium chemistry and phosphate-based materials science. Its electronic character and stable structural configuration make it a subject of interest for researchers investigating advanced ion-conducting materials and potential electrode architectures.
Key Properties
Cross-validated computational properties for H4O20P4Ti4, 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 H4O20P4Ti4, 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 | 2.85 | 0.0000 | -7.943 | 2.96 |
| P21 (No. 4) | monoclinic | 2.88 | 0.0018 | -7.941 | 3.01 |
| P-1 (No. 2) | triclinic | 2.42 | 0.0238 | -7.919 | 2.96 |
| P-1 (No. 2) | triclinic | 0.00 | 2.8598 | -5.083 | 2.96 |
| P-1 (No. 2) | triclinic | 0.00 | 3.3267 | -4.616 | 2.96 |
| P21 (No. 4) | — | — | — | — | — |
| — | — | — | — | — | 2.95 |
Applications
Where H4O20P4Ti4 is used.
Frequently Asked Questions
Common questions about H4O20P4Ti4, answered from cross-validated data.
What is H4O20P4Ti4?
H4O20P4Ti4 is a stable, semiconducting transition-metal phosphate with a complex structural framework used in materials research.
What is H4O20P4Ti4 used for?
What is the band gap of H4O20P4Ti4?
Is H4O20P4Ti4 a metal, semiconductor, or insulator?
Is H4O20P4Ti4 thermodynamically stable?
What is the crystal structure of H4O20P4Ti4?
What is the density of H4O20P4Ti4?
How many polymorphs of H4O20P4Ti4 are known?
What elements does H4O20P4Ti4 contain?
Where does the data for H4O20P4Ti4 come from?
How It Compares
Within the transition-metal phosphates class.
Within the diverse family of transition-metal phosphates, H4O20P4Ti4 occupies a distinct niche compared to well-known battery materials like LiFePO4 or LiMnPO4. While its siblings are primarily recognized for their roles in lithium-ion storage, this titanium-based variant offers a different structural geometry and electronic profile, distinguishing it from related pyrophosphates such as TiP2O7 or LiFeP2O7.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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