LiH3O2

LiH3O2 is a thermodynamically stable, insulating lithium oxide compound known for its structural diversity.

Crystal structure of LiH3O2
Ground-state structure · Materials Project
Overview

About LiH3O2

LiH3O2 is a thermodynamically stable member of the lithium oxide class. As a wide-band-gap insulator, it exhibits distinct electronic properties that differentiate it from the more conductive transition metal-based oxides often used in energy storage. Its presence on the convex hull underscores its structural integrity under standard conditions. The compound is characterized by a significant degree of structural diversity, with multiple reported configurations across various databases. This structural richness makes it a compelling subject for fundamental studies into the bonding and stability of hydrogen-containing lithium oxides.

At a glance

Key Properties

Cross-validated computational properties for LiH3O2, aggregated across 3 databases.

Band Gap

4.75–4.88 eV
Range across DFT structures

Energy Above Hull

0.000 eV/atom
Best (lowest) across sources

Stability

On hull (stable)
2 DFT sources

Structures

7
3 databases, 2 space groups
Uses

Applications

Where LiH3O2 is used.

Fundamental materials researchSolid-state chemistry studiesLithium-based structural modeling
Reference

Frequently Asked Questions

Common questions about LiH3O2, answered from cross-validated data.

What is LiH3O2?

LiH3O2 is a thermodynamically stable, insulating lithium oxide compound known for its structural diversity.

More questions
What is LiH3O2 used for?
LiH3O2 is used in fundamental materials research, solid-state chemistry studies, and lithium-based structural modeling.
What is the band gap of LiH3O2?
LiH3O2 has a DFT-computed band gap of 4.75–4.88 eV across 7 reported structures.
Is LiH3O2 a metal, semiconductor, or insulator?
With a wide band gap up to 4.88 eV it is an insulator / wide-band-gap material.
Is LiH3O2 thermodynamically stable?
Yes — LiH3O2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of LiH3O2 are known?
7 structures of LiH3O2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does LiH3O2 contain?
LiH3O2 contains H, Li, and O (3 elements).
Where does the data for LiH3O2 come from?
LiH3O2 data is cross-referenced from latticegraph.
Comparison

How It Compares

Within the lithium oxides class.

Unlike the widely utilized cathode materials LiCoO2 and LiMn2O4, which are valued for their electrochemical activity and metallic-like conductivity, LiH3O2 functions as an insulator. While Li2O serves as a fundamental building block in lithium oxide chemistry, LiH3O2 represents a more complex structural arrangement that highlights the role of hydrogen in stabilizing lithium-oxygen frameworks.

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Related Compounds

Other Lithium Oxides in the database.

Data sources & attribution
  • latticegraph — Lattice Graph Materials Intelligence Platform

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