Magnetic interactions as a pivotal determinant in stabilizing a novel Ag^IIAg^IIIF₅ polymorph with high-spin Ag^III

Area of Science:

• Solid-state chemistry
• Materials science
• Computational chemistry

Background:

• Silver fluoride compounds exhibit diverse structural and electronic properties.
• Understanding different polymorphs is crucial for materials design.
• High-spin configurations in silver are rare and scientifically significant.

Purpose of the Study:

• To theoretically introduce and characterize a new monoclinic Ag2F5 polymorph.
• To investigate the stability and properties of this novel phase.
• To explore its potential as an altermagnet.

Main Methods:

• Theoretical calculations (DFT) were employed to predict structural and electronic properties.
• Analysis of existing experimental X-ray diffraction data.
• Electronic band structure calculations.

Main Results:

• A new monoclinic Ag2F5 polymorph with high-spin Ag(III) was identified.
• Theoretical calculations accurately reproduced lattice parameters for both monoclinic and triclinic forms.
• The monoclinic form is predicted to be more energetically stable under ambient conditions.
• Strong one-dimensional antiferromagnetic superexchange interactions were predicted (-207 meV).
• The stability of the high-spin Ag(III) polymorph is attributed to these magnetic interactions.
• The material shows promise as an altermagnet based on electronic band structure analysis.

Conclusions:

• The newly identified monoclinic Ag2F5 polymorph is energetically favorable and stable.
• Its unique magnetic properties arise from superexchange interactions between silver ions.
• This material presents a promising candidate for altermagnetic applications.