CaIO2
This compound is an inorganic calcium iodite material. It is primarily studied for its structural properties and potential roles in specialized chemical synthesis or materials research.
CaIO
Overview
Key Properties
Cross-validated computational properties for CaIO2, aggregated across 2 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.
1.59–1.75 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.
0.232 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
14
2 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaIO2, 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 | 1.75 | 0.2317 | -12.469 | 4.66 |
| P21/c (No. 14) | monoclinic | 1.59 | 0.2769 | -4.857 | 4.28 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.10 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.52 |
| P1 (No. 1) | Triclinic | — | — | — | 4.30 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.73 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.31 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.81 |
| P2/m (No. 10) | Monoclinic | — | — | — | 4.48 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.86 |
| P2/m (No. 10) | Monoclinic | — | — | — | 4.12 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.96 |
Uses
Applications
Where CaIO2 is used.
Chemical researchMaterials science studies
Reference
Frequently Asked Questions
Common questions about CaIO2, answered from cross-validated data.
What is CaIO2?
This compound is an inorganic calcium iodite material. It is primarily studied for its structural properties and potential roles in specialized chemical synthesis or materials research.
More questions
What is CaIO2 used for?
CaIO2 is used in chemical research and materials science studies.
What is the band gap of CaIO2?
CaIO2 has a DFT-computed band gap of 1.59–1.75 eV across 14 reported structures.
Is CaIO2 a metal, semiconductor, or insulator?
With a band gap up to 1.75 eV it is a semiconductor.
Is CaIO2 thermodynamically stable?
CaIO2 has a lowest energy above hull of 0.232 eV/atom (above hull).
What is the crystal structure of CaIO2?
The lowest-energy reported polymorph of CaIO2 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of CaIO2?
The computed density of the ground-state structure of CaIO2 is 4.66 g/cm³.
How many polymorphs of CaIO2 are known?
14 structures of CaIO2 are reported across 2 databases, spanning 5 distinct space groups.
What elements does CaIO2 contain?
CaIO2 contains Ca, I, and O (3 elements).
Where does the data for CaIO2 come from?
CaIO2 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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