I4O2Ta2
This compound is a tantalum oxyiodide material characterized by its specific crystalline structure. It is primarily utilized in specialized chemical research and as a precursor in the synthesis of advanced inorganic materials.
IOTa
Overview
Key Properties
Cross-validated computational properties for I4O2Ta2, 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.
0.89 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for I4O2Ta2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.89 | 0.0000 | -6.647 | 6.68 |
| No. 0 | unknown | — | — | — | 1.66 |
| C2/m (No. 12) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.76 |
Uses
Applications
Where I4O2Ta2 is used.
Solid-state chemistry researchPrecursor for inorganic synthesisMaterials science studies
Reference
Frequently Asked Questions
Common questions about I4O2Ta2, answered from cross-validated data.
What is I4O2Ta2?
This compound is a tantalum oxyiodide material characterized by its specific crystalline structure. It is primarily utilized in specialized chemical research and as a precursor in the synthesis of advanced inorganic materials.
More questions
What is I4O2Ta2 used for?
I4O2Ta2 is used in solid-state chemistry research, precursor for inorganic synthesis, and materials science studies.
What is the band gap of I4O2Ta2?
I4O2Ta2 has a DFT-computed band gap of 0.89 eV across 4 reported structures.
Is I4O2Ta2 a metal, semiconductor, or insulator?
With a band gap up to 0.89 eV it is a semiconductor.
Is I4O2Ta2 thermodynamically stable?
Yes — I4O2Ta2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of I4O2Ta2?
The lowest-energy reported polymorph of I4O2Ta2 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of I4O2Ta2?
The computed density of the ground-state structure of I4O2Ta2 is 6.68 g/cm³.
How many polymorphs of I4O2Ta2 are known?
4 structures of I4O2Ta2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does I4O2Ta2 contain?
I4O2Ta2 contains I, O, and Ta (3 elements).
Where does the data for I4O2Ta2 come from?
I4O2Ta2 data is cross-referenced from materials_project, cod, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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