Au with sp³ Hybridization in Li₅AuP₂

Area of Science:

• Solid-state chemistry
• Materials science
• Inorganic chemistry

Background:

• New bonding patterns in compounds are crucial for novel physical and chemical properties.
• Gold (Au) is a unique element due to its rich oxidation states, diverse bonding, and aurophilic attraction.

Purpose of the Study:

• To report the discovery of a novel gold-containing compound, Li5AuP2, synthesized under pressure.
• To investigate the structural, electronic, and optical properties of this new material.

Main Methods:

• Structural prediction using swarm intelligence algorithms.
• Characterization of the synthesized Li5AuP2 compound.

Main Results:

• Identification of pressure-induced Li5AuP2, the first example of gold with sp3 hybridization.
• Observation of diverse frameworks (AuP4, AuLi4, LiP4, Li-P units) and noncentrosymmetry.
• Demonstration of semiconducting behavior and a large second-order nonlinear optical response due to charge transfer and satisfied octet rule.

Conclusions:

• Li5AuP2 represents a significant advancement in understanding gold chemistry.
• The compound's unique electronic structure and properties open avenues for new material applications.