LiH2IO
This compound is a lithium-based inorganic material containing hydrogen, iodine, and oxygen. It is primarily studied in the context of fundamental materials science research regarding ionic conductors and solid-state chemistry.
HILiO
Overview
Key Properties
Cross-validated computational properties for LiH2IO, 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.
3.68–4.04 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.
7
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiH2IO, 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. |
|---|---|---|---|---|---|
| Pmma (No. 51) | orthorhombic | 3.68 | 0.0000 | -4.378 | 3.17 |
| P2/m (No. 10) | monoclinic | 4.04 | 0.0011 | -4.377 | 3.19 |
| Pmma (No. 51) | — | — | — | — | — |
| Pmma (No. 51) | Orthorhombic | — | — | — | 3.17 |
| Pmma (No. 51) | Orthorhombic | — | — | — | 3.24 |
| Pmma (No. 51) | Orthorhombic | — | — | — | 3.19 |
| Pmma (No. 51) | — | — | — | — | — |
Uses
Applications
Where LiH2IO is used.
Solid-state electrolyte researchMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about LiH2IO, answered from cross-validated data.
What is LiH2IO?
This compound is a lithium-based inorganic material containing hydrogen, iodine, and oxygen. It is primarily studied in the context of fundamental materials science research regarding ionic conductors and solid-state chemistry.
More questions
What is LiH2IO used for?
LiH2IO is used in solid-state electrolyte research and materials science experimentation.
What is the band gap of LiH2IO?
LiH2IO has a DFT-computed band gap of 3.68–4.04 eV across 7 reported structures.
Is LiH2IO a metal, semiconductor, or insulator?
With a wide band gap up to 4.04 eV it is an insulator / wide-band-gap material.
Is LiH2IO thermodynamically stable?
Yes — LiH2IO sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of LiH2IO?
The lowest-energy reported polymorph of LiH2IO is orthorhombic symmetry, space group Pmma (No. 51).
What is the density of LiH2IO?
The computed density of the ground-state structure of LiH2IO is 3.17 g/cm³.
How many polymorphs of LiH2IO are known?
7 structures of LiH2IO are reported across 3 databases, spanning 2 distinct space groups.
What elements does LiH2IO contain?
LiH2IO contains H, I, Li, and O (4 elements).
Where does the data for LiH2IO come from?
LiH2IO 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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