BaAu2P4: layered zintl polyphosphide with infinite ∞(1)(P–) chains.

Area of Science:

• Inorganic Chemistry
• Solid-State Chemistry
• Materials Science

Background:

• Barium gold polyphosphide (BaAu2P4) represents a new class of inorganic compounds.
• Understanding the structure-property relationships in polyphosphides is crucial for developing new materials.

Purpose of the Study:

• To synthesize and characterize the novel compound Barium gold polyphosphide (BaAu2P4).
• To elucidate the crystal structure and electronic properties of BaAu2P4.
• To investigate the bonding characteristics and validate theoretical predictions.

Main Methods:

• Synthesis from elemental components.
• Single crystal X-ray diffraction for structural determination.
• Magnetic measurements, solid-state Nuclear Magnetic Resonance (NMR) spectroscopy.
• Quantum-chemical calculations including Electron Localization Function (ELF) and Crystal Orbital Hamilton Population (COHP) analyses.

Main Results:

• BaAu2P4 crystallizes in a new orthorhombic structure type (space group Fddd).
• The structure features alternating layers of Ba atoms and Au–P layers containing infinite phosphorus chains linked by gold atoms.
• Experimental and computational results confirm diamagnetic and semiconducting behavior.
• Strong P–P and Au–P bonding with nonbonding Au–Au interactions were identified.

Conclusions:

• BaAu2P4 is a charge-balanced Zintl phase, Ba2+(Au+)2(P–)4, with a novel structure.
• The compound exhibits semiconducting properties due to its electronic structure and bonding.
• The findings provide insights into the chemistry of polyphosphides and gold-containing inorganic materials.