Na4I2O
This compound is a complex inorganic salt containing sodium, iodine, and oxygen. It is primarily studied in academic research settings to understand the structural properties of alkali metal oxyhalides.
INaO
Overview
Key Properties
Cross-validated computational properties for Na4I2O, 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.
2.21 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Na4I2O, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 2.21 | 0.0000 | -3.378 | 3.51 |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 3.46 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 3.36 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 3.50 |
Uses
Applications
Where Na4I2O is used.
Solid-state chemistry researchMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about Na4I2O, answered from cross-validated data.
What is Na4I2O?
This compound is a complex inorganic salt containing sodium, iodine, and oxygen. It is primarily studied in academic research settings to understand the structural properties of alkali metal oxyhalides.
More questions
What is Na4I2O used for?
Na4I2O is used in solid-state chemistry research and materials science experimentation.
What is the band gap of Na4I2O?
Na4I2O has a DFT-computed band gap of 2.21 eV across 5 reported structures.
Is Na4I2O a metal, semiconductor, or insulator?
With a band gap up to 2.21 eV it is a semiconductor.
Is Na4I2O thermodynamically stable?
Yes — Na4I2O sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Na4I2O?
The lowest-energy reported polymorph of Na4I2O is tetragonal symmetry, space group I4/mmm (No. 139).
What is the density of Na4I2O?
The computed density of the ground-state structure of Na4I2O is 3.51 g/cm³.
How many polymorphs of Na4I2O are known?
5 structures of Na4I2O are reported across 3 databases, spanning 1 distinct space group.
What elements does Na4I2O contain?
Na4I2O contains I, Na, and O (3 elements).
Where does the data for Na4I2O come from?
Na4I2O data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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