I4O14Ti2
I4O14Ti2 is a stable, semiconducting crystalline compound consisting of titanium, iodine, and oxygen.
About I4O14Ti2
I4O14Ti2 is a complex inorganic compound composed of iodine, oxygen, and titanium. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration of these elements that maintains structural integrity under standard conditions.
The material exhibits semiconducting electronic character, making it a subject of interest for fundamental studies in solid-state physics and materials design. Its presence across multiple structural databases highlights its significance as a distinct chemical entity within the broader landscape of metal-iodine-oxygen systems.
Key Properties
Cross-validated computational properties for I4O14Ti2, 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 I4O14Ti2, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 2.54 | 0.0000 | -6.147 | 4.60 |
| — | — | — | — | — | 4.37 |
| Cmc21 (No. 36) | — | — | — | — | — |
Applications
Where I4O14Ti2 is used.
Frequently Asked Questions
Common questions about I4O14Ti2, answered from cross-validated data.
What is I4O14Ti2?
I4O14Ti2 is a stable, semiconducting crystalline compound consisting of titanium, iodine, and oxygen.
What is I4O14Ti2 used for?
What is the band gap of I4O14Ti2?
Is I4O14Ti2 a metal, semiconductor, or insulator?
Is I4O14Ti2 thermodynamically stable?
What is the crystal structure of I4O14Ti2?
What is the density of I4O14Ti2?
How many polymorphs of I4O14Ti2 are known?
What elements does I4O14Ti2 contain?
Where does the data for I4O14Ti2 come from?
How It Compares
As a unique inorganic phase, I4O14Ti2 occupies a specialized niche in materials science. Without direct structural siblings, it serves as an important reference point for understanding the interplay between heavy halogens and transition metal oxides in stable, semiconducting crystalline frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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